From 6ca4073ab8d509036b96f2d521e256936a510702 Mon Sep 17 00:00:00 2001 From: Andrea Rizzi Date: Fri, 21 Sep 2018 12:54:14 -0400 Subject: [PATCH 1/2] Update SAMPLing analysis --- host_guest/Analysis/SAMPLing/Data/NB002.csv | 12 + host_guest/Analysis/SAMPLing/Data/NB002.json | 1232 + host_guest/Analysis/SAMPLing/Data/NB004.csv | 12 + host_guest/Analysis/SAMPLing/Data/NB004.json | 1232 + host_guest/Analysis/SAMPLing/Data/NB005.csv | 12 + host_guest/Analysis/SAMPLing/Data/NB005.json | 1232 + .../SAMPLing/Data/reference_free_energies.csv | 174 +- .../Data/reference_free_energies.json | 46448 ++++++++++++++++ .../Analysis/SAMPLing/Plots/5732q-CB8-G3.pdf | Bin 33202 -> 0 bytes .../Analysis/SAMPLing/Plots/5732q-OA-G3.pdf | Bin 32610 -> 0 bytes .../Analysis/SAMPLing/Plots/5732q-OA-G6.pdf | Bin 32717 -> 0 bytes host_guest/Analysis/SAMPLing/Plots/NB002.pdf | Bin 0 -> 75675 bytes host_guest/Analysis/SAMPLing/Plots/NB004.pdf | Bin 0 -> 65712 bytes host_guest/Analysis/SAMPLing/Plots/NB005.pdf | Bin 0 -> 72839 bytes .../Analysis/SAMPLing/Plots/o5z2m-CB8-G3.pdf | Bin 30382 -> 0 bytes .../Analysis/SAMPLing/Plots/o5z2m-OA-G3.pdf | Bin 30417 -> 0 bytes .../Analysis/SAMPLing/Plots/o5z2m-OA-G6.pdf | Bin 28505 -> 0 bytes .../SAMPLing/Plots/reference-CB8-G3.pdf | Bin 53753 -> 106836 bytes .../SAMPLing/Plots/reference-OA-G3.pdf | Bin 53578 -> 116692 bytes .../SAMPLing/Plots/reference-OA-G6.pdf | Bin 53395 -> 113872 bytes .../Analysis/Scripts/analyze_sampling.py | 120 +- .../Analysis/Scripts/pkganalysis/sampling.py | 4 +- .../5732q-975-absolute-submission-1.txt | 101 - .../SAMPLing/NB002-975-absolute-APR-1.txt | 92 + ...1.txt => NB004-975-absolute-Dickson-2.txt} | 216 +- .../SAMPLing/NB005-975-absolute-SOMD-2.txt | 98 + 26 files changed, 50666 insertions(+), 319 deletions(-) create mode 100644 host_guest/Analysis/SAMPLing/Data/NB002.csv create mode 100644 host_guest/Analysis/SAMPLing/Data/NB002.json create mode 100644 host_guest/Analysis/SAMPLing/Data/NB004.csv create mode 100644 host_guest/Analysis/SAMPLing/Data/NB004.json create mode 100644 host_guest/Analysis/SAMPLing/Data/NB005.csv create mode 100644 host_guest/Analysis/SAMPLing/Data/NB005.json delete mode 100644 host_guest/Analysis/SAMPLing/Plots/5732q-CB8-G3.pdf delete mode 100644 host_guest/Analysis/SAMPLing/Plots/5732q-OA-G3.pdf delete mode 100644 host_guest/Analysis/SAMPLing/Plots/5732q-OA-G6.pdf create mode 100644 host_guest/Analysis/SAMPLing/Plots/NB002.pdf create mode 100644 host_guest/Analysis/SAMPLing/Plots/NB004.pdf create mode 100644 host_guest/Analysis/SAMPLing/Plots/NB005.pdf delete mode 100644 host_guest/Analysis/SAMPLing/Plots/o5z2m-CB8-G3.pdf delete mode 100644 host_guest/Analysis/SAMPLing/Plots/o5z2m-OA-G3.pdf delete mode 100644 host_guest/Analysis/SAMPLing/Plots/o5z2m-OA-G6.pdf delete mode 100644 host_guest/Analysis/Submissions/SAMPLing/5732q-975-absolute-submission-1.txt create mode 100644 host_guest/Analysis/Submissions/SAMPLing/NB002-975-absolute-APR-1.txt rename host_guest/Analysis/Submissions/SAMPLing/{o5z2m-975-absolute-Dickson-1.txt => NB004-975-absolute-Dickson-2.txt} (57%) create mode 100644 host_guest/Analysis/Submissions/SAMPLing/NB005-975-absolute-SOMD-2.txt diff --git a/host_guest/Analysis/SAMPLing/Data/NB002.csv b/host_guest/Analysis/SAMPLing/Data/NB002.csv new file mode 100644 index 00000000..f7c55918 --- /dev/null +++ b/host_guest/Analysis/SAMPLing/Data/NB002.csv @@ -0,0 +1,12 @@ 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diff --git a/host_guest/Analysis/SAMPLing/Data/reference_free_energies.json b/host_guest/Analysis/SAMPLing/Data/reference_free_energies.json index 87e9db1c..00f79d15 100644 --- a/host_guest/Analysis/SAMPLing/Data/reference_free_energies.json +++ b/host_guest/Analysis/SAMPLing/Data/reference_free_energies.json @@ -1,341 +1,753 @@ { "CB8-G3-0": { "DG": [ + -13.576175632654753, + -14.004797652460377, + -15.752064867398973, -15.805430510326483, + -15.683970231582013, + -15.596730946222799, -15.322636894128106, + -16.115976226087636, + -15.745492190440041, + -15.618742364886485, + -15.783269350330572, -15.230237389067842, -15.509225577005118, + -14.634338840921657, + -14.699340005039522, + -14.911677197077193, -14.404742868224407, + -14.048913737924444, + -13.85527326364074, -13.655202130230279, + -13.881408458149188, + -14.056282299757974, + -13.54086329964703, + -13.86473878662982, + -13.530289728005679, -13.800390048262793, -13.638111646722887, + -13.875652150969287, -13.56658959028582, 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z9a55|1z>~o?~{VZ&Ncr0)GnTsdGTLkLYd?KZA`dca`ypu@_&vAmJGiw1nb2hjLzao zLBUQ%KumCcR3H+L2A`+|Qab)ZsF#*hArVoVYjySR;j3GSn2j%R~aM{lc^yiK-grD0XC=3I_bJrWf=;j;b z58;2L02Ao$&qOrNRSCi%>tNoBdnnt_9nntUZc0SRA0o`zL19cF(!A_G?(&#B4TXr@ z9zgh9AY>KHQGpO?-ZNhxCPesY!H?mBJk4>VFo^f_`rRPnJT zAXy;)F#D_6+^Bw*SO*W`=C$eIARHWD3uIRiA#O{$Fd*z^G6}A%1rnk-ZnI!C3BOM8 za|f&D4{$#Za9mhQc#a#t0F(eYSho(?NFbdz7v|iAsCj$%1R*Uzf@|u4ksvoQ^S;5> z^~jDy!GiT*Ju-fq>w$y<9!JH|a5y4W4NFwSVinP-Utxv#Gu=>Fh>VBN)&n&*mV~2{ zk@Rr?ARh=dN04wNZu>08C`gSKVH9q|EygHFk{4q%B-aZt{ z3KuCv3{#PIS)h+VrE&*tAx6WIe>u(mk$eJ;Kv|qr0*ypQ`f-sk1-sY?5sT;c=>k3? zmO%MsW?K7$$xrHq|AAU zxbw?FA`QE^Ohgj?&uozhe>y{={L$z{5}V51y$jPt#&NHjMHrELaV*0AY%U@N_eZl5 zDMap8UnonN?=2+$U(r!$)IXe|A{%9~FcnYxEroNMiBuxxPgyGW3S3|qxth6G-A^nK qj%fn2N{D;h%gWN@5VDi;+>, as the van der Waals terms are also switched off both in solvent and complex phase, giving the vanishing free energy changes in both phases.These steps are performed with a series of alchemical intermediate states based on a coupling parameter 0 < λ < 1. So we compute the binding free energy by subtracting the sum of the free energy changes in the bound phase from the sum of the free energy changes in the free phase. The above calculations will be referred to as Model A. In the final step, the ligand becomes <> so a restraint is needed so that the guest does not drift out from the host’s binding site. For this reason, a flat-bottom restraining potential is used between one atom of the ligand that is the closest to the center of mass and four equivalent atoms of the host and it is added to the potential energy function of the system. - -In the CB8 systems concerning the discharging step, 9 equidistant λ windows were used for the bound and the free phase. For the vanishing step in the free phase 11 equidistant lambda windows were used and an additional window was added at 0.950, to capture large fluctuations in the free energy changes towards the end of the decoupling process. For the bound vanishing step these lambda windows were employed: 0.000, 0.050, 0.100, 0.150, 0.200, 0.250, 0.300, 0.350, 0.400, 0.450, 0.500, 0.550, 0.600, 0.700, 0.850, 1.000, in order to capture large fluctuations in the free energy changes towards the beginning of the decoupling process. -All simulations were run for 20 ns with Sire/OpenMM6.3 (SOMD) software (revision 2017.1.0), in an NPT ensemble and temperature control was achieved with an Andersen Thermostat with a coupling constant of 10 ps-1. Pressure was maintained by a Monte Carlo barostat that attempted isotropic box edge scaling every 100 fs. Periodic boundary conditions were imposed with a 12 Å atom-based cutoff distance for the non-bonded interactions, using a Barker Watts reaction field with dielectric constant of 78.3. - -For the OA systems the discharging step used 9 equidistant λ windows the bound and the free phase. For the vanishing step, both in free and bound phase, 11 equidistant lambda windows were employed and an additional window was added at 0.950, to capture large fluctuations in the free energy changes towards the end of the decoupling process. All simulations were run for 20 ns with Sire/OpenMM6.3 (SOMD) software (revision 2017.1.0), in an NPT ensemble and temperature control was achieved with an Andersen Thermostat with a coupling constant of 10 ps-1. Pressure was maintained by a Monte Carlo barostat that attempted isotropic box edge scaling every 100 fs. Periodic boundary conditions were imposed with a 12 Å atom-based cutoff distance for the non-bonded interactions, using a Barker Watts reaction field with dielectric constant of 78.3. - -Analysis was carried out using the multistat Bennet acceptance ratio (MBAR). For the better estimation of the computed binding free energy in terms of convergence of the results, we computed the binding free energy for every percent of the simulation, ie 1%,2%,...,100%. For each percentage, pymbar gives an error estimation as output. This error was propagated through all the phases, to retrieve the final standard error estimation. - -The final binding free energy estimation does not have a well-defined reference state. That is why we need a standard state correction, that is going to be substracted from the obtained free energy of binding. The above corrections to the binding free energy can be referred to as Model C. - -The absolute free energies of binding obtained by use of the above protocol were corrected to account for specific errors: - -Model C) A correction term for the use of the flat-bottom distance restraints was also applied to bring the decoupled guest to a standard concentration. This term was evaluated by numerical integration of the configuration integral of a potential energy function that solely contains contributions from the flat-bottom distance restraints. diff --git a/host_guest/Analysis/Submissions/SAMPLing/NB002-975-absolute-APR-1.txt b/host_guest/Analysis/Submissions/SAMPLing/NB002-975-absolute-APR-1.txt new file mode 100644 index 00000000..0590d8e7 --- /dev/null +++ b/host_guest/Analysis/Submissions/SAMPLing/NB002-975-absolute-APR-1.txt @@ -0,0 +1,92 @@ +# SAMPLing challenge results for absolute free energy calculations +# +# This file will be automatically parsed. It must contain the following five sections: predictions, computational cost, +# software listing, technical details, and method description. These elements must be provided in the order shown. +# +# The data in each prediction line should be a comma-separated list of exactly 201 fields, 100 of which are optional. +# Each line must be structured as follows: system ID, F(1%), dF(1%), F(2%), dF(2%), ..., F(100%), dF(100%), where +# F(X%) and dF(X%) are respectively the free energy estimate and free energy uncertainty, both in kcal/mol, after X% of +# the calculation. The free energy uncertainties are optional (see example below). +# +# The "Prediction" section should have at least 15 lines: 5 replicates starting from the provided initial configurations +# for each of the 3 host-guest systems in the challenge (i.e., CB8-G3, OA-G3, and OA-G6). Data submission for further replicates +# or different systems is welcomed, although not required. +# +# The list of predictions must begin with the "Prediction:" keyword, as illustrated here. +Predictions: +CB8-G3-0, -16.86, 0.83, -15.40, 0.94, -15.29, 0.92, -14.85, 0.89, -14.28, 0.84, -13.82, 0.74, -13.53, 0.69, -13.49, 0.65, -13.42, 0.60, -13.35, 0.59, -13.25, 0.58, -13.09, 0.53, -13.23, 0.48, -13.18, 0.47, -13.17, 0.49, -13.20, 0.50, -13.07, 0.50, -12.93, 0.52, -12.87, 0.55, -12.84, 0.55, -12.80, 0.55, -12.78, 0.53, -12.73, 0.57, -12.65, 0.60, -12.51, 0.63, -12.39, 0.57, -12.23, 0.67, -12.17, 0.61, -12.11, 0.66, -12.03, 0.66, -11.93, 0.68, -11.88, 0.54, -11.84, 0.61, -11.77, 0.64, -11.78, 0.67, -11.68, 0.67, -11.64, 0.66, -11.62, 0.67, -11.61, 0.64, -11.59, 0.62, -11.57, 0.61, -11.51, 0.67, -11.43, 0.64, -11.38, 0.66, -11.41, 0.63, -11.39, 0.60, -11.45, 0.63, -11.47, 0.60, -11.43, 0.61, -11.46, 0.62, -11.43, 0.63, -11.43, 0.51, -11.36, 0.58, -11.33, 0.61, -11.21, 0.50, -11.19, 0.62, -11.11, 0.61, -11.15, 0.59, -11.06, 0.60, -11.09, 0.58, -11.07, 0.58, -11.12, 0.51, -11.12, 0.56, -11.12, 0.57, -11.11, 0.52, -11.14, 0.56, -11.15, 0.55, -11.14, 0.49, -11.11, 0.53, -11.12, 0.56, -11.10, 0.55, -11.10, 0.56, -11.08, 0.54, -11.12, 0.55, -11.10, 0.53, -11.10, 0.50, -11.06, 0.54, -11.06, 0.53, -11.00, 0.50, -11.03, 0.48, -11.02, 0.51, -11.01, 0.50, -10.93, 0.52, -10.96, 0.53, -10.91, 0.51, -10.91, 0.51, -10.89, 0.49, -10.88, 0.48, -10.89, 0.49, -10.90, 0.48, -10.87, 0.44, -10.87, 0.48, -10.86, 0.47, -10.89, 0.46, -10.89, 0.41, -10.86, 0.47, -10.86, 0.45, -10.85, 0.45, -10.87, 0.46, -10.86, 0.43, +CB8-G3-1, -14.67, 0.85, -12.55, 0.83, -12.33, 0.68, -12.30, 0.66, -11.99, 0.63, -11.90, 0.85, -11.95, 0.78, -11.90, 0.75, -11.79, 0.70, -11.44, 0.76, -11.11, 0.85, -10.87, 0.88, -10.79, 0.91, -10.58, 0.88, -10.62, 0.85, -10.60, 0.81, -10.58, 0.76, -10.42, 0.72, -10.33, 0.70, -10.26, 0.69, -10.28, 0.68, -10.38, 0.61, -10.41, 0.69, -10.48, 0.72, -10.56, 0.68, -10.59, 0.53, -10.65, 0.63, -10.68, 0.54, -10.63, 0.58, -10.66, 0.56, -10.71, 0.55, -10.67, 0.54, -10.62, 0.55, -10.58, 0.55, -10.54, 0.54, -10.55, 0.54, -10.57, 0.52, -10.53, 0.48, -10.52, 0.50, -10.50, 0.46, -10.44, 0.47, -10.40, 0.48, -10.39, 0.43, -10.38, 0.47, -10.34, 0.48, -10.35, 0.46, -10.37, 0.43, -10.36, 0.45, -10.33, 0.45, -10.33, 0.45, -10.32, 0.45, -10.33, 0.42, -10.36, 0.44, -10.30, 0.43, -10.24, 0.44, -10.27, 0.44, -10.24, 0.45, -10.22, 0.43, -10.20, 0.44, -10.20, 0.46, -10.17, 0.47, -10.16, 0.44, -10.20, 0.45, -10.18, 0.45, -10.18, 0.42, -10.18, 0.47, -10.19, 0.45, -10.18, 0.41, -10.21, 0.43, -10.19, 0.44, -10.13, 0.43, -10.09, 0.44, -10.11, 0.44, -10.12, 0.43, -10.11, 0.43, -10.11, 0.39, -10.11, 0.43, -10.09, 0.43, -10.13, 0.41, -10.13, 0.38, -10.09, 0.42, -10.08, 0.39, -10.06, 0.40, -10.05, 0.39, -10.08, 0.39, -10.05, 0.38, -10.04, 0.38, -10.05, 0.39, -10.05, 0.39, -10.04, 0.38, -10.03, 0.36, -10.03, 0.37, -10.02, 0.37, -10.00, 0.37, -10.00, 0.35, -9.96, 0.37, -9.95, 0.37, -9.92, 0.35, -9.91, 0.38, -9.89, 0.38, +CB8-G3-2, -12.99, 0.89, -13.68, 0.94, -13.40, 0.79, -12.70, 0.95, -11.86, 0.98, -11.18, 0.99, -11.10, 0.94, -10.83, 0.96, -10.87, 0.84, -10.89, 0.81, -10.64, 0.74, -10.52, 0.71, -10.46, 0.66, -10.49, 0.66, -10.42, 0.63, -10.43, 0.59, -10.53, 0.58, -10.47, 0.57, -10.43, 0.59, -10.38, 0.52, -10.34, 0.54, -10.32, 0.48, -10.24, 0.54, -10.18, 0.51, -10.16, 0.51, -10.13, 0.48, -10.10, 0.47, -10.13, 0.43, -9.92, 0.48, -9.84, 0.49, -9.84, 0.43, -9.84, 0.41, -9.72, 0.44, -9.74, 0.45, -9.77, 0.43, -9.68, 0.41, -9.63, 0.40, -9.67, 0.41, -9.68, 0.41, -9.71, 0.39, -9.77, 0.40, -9.84, 0.43, -9.83, 0.40, -9.84, 0.43, -9.85, 0.44, -9.87, 0.43, -9.88, 0.44, -9.86, 0.45, -9.86, 0.44, -9.87, 0.43, -9.88, 0.41, -9.88, 0.38, -9.87, 0.41, -9.92, 0.45, -9.91, 0.36, -9.99, 0.45, -9.99, 0.46, -9.98, 0.45, -9.96, 0.42, -9.90, 0.40, -9.87, 0.36, -9.91, 0.36, -9.92, 0.37, -9.93, 0.38, -9.90, 0.36, -9.93, 0.39, -9.90, 0.39, -9.95, 0.36, -9.98, 0.35, -9.99, 0.39, -10.00, 0.39, -10.03, 0.40, -10.06, 0.40, -10.06, 0.40, -10.06, 0.40, -10.06, 0.36, -10.06, 0.37, -10.05, 0.36, -10.03, 0.34, -9.99, 0.30, -9.97, 0.32, -9.95, 0.30, -9.93, 0.31, -9.89, 0.33, -9.89, 0.33, -9.89, 0.32, -9.88, 0.34, -9.89, 0.33, -9.90, 0.32, -9.97, 0.33, -10.03, 0.32, -10.03, 0.33, -10.06, 0.33, -10.06, 0.33, -10.06, 0.33, -10.12, 0.34, -10.12, 0.34, -10.15, 0.34, -10.13, 0.34, -10.14, 0.34, +CB8-G3-3, -18.59, 0.91, -17.71, 0.81, -16.71, 0.94, -15.88, 0.83, -15.20, 0.88, -14.75, 0.86, -14.34, 0.75, -13.97, 0.72, -13.92, 0.66, -13.76, 0.68, -13.73, 0.64, -13.66, 0.58, -13.72, 0.55, -13.50, 0.50, -13.28, 0.54, -13.24, 0.54, -13.06, 0.57, -12.89, 0.58, -12.79, 0.62, -12.63, 0.64, -12.47, 0.65, -12.41, 0.51, -12.30, 0.61, -12.20, 0.57, -12.19, 0.56, -12.09, 0.57, -12.02, 0.55, -11.92, 0.56, -11.78, 0.56, -11.65, 0.57, -11.60, 0.56, -11.58, 0.54, -11.55, 0.58, -11.56, 0.57, -11.60, 0.59, -11.52, 0.59, -11.53, 0.60, -11.50, 0.62, -11.55, 0.61, -11.50, 0.63, -11.48, 0.61, -11.43, 0.60, 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-6.77, 0.23, -6.79, 0.21, -6.78, 0.22, -6.78, 0.21, -6.76, 0.22, -6.76, 0.21, -6.73, 0.22, -6.73, 0.21, -6.74, 0.21, -6.74, 0.20, -6.73, 0.20, -6.74, 0.20, -6.75, 0.20, -6.75, 0.20, -6.78, 0.20, -6.80, 0.21, -6.79, 0.20, -6.79, 0.19, -6.81, 0.19, -6.82, 0.19, -6.84, 0.19, -6.84, 0.18, -6.84, 0.19, -6.84, 0.18, -6.83, 0.19, -6.84, 0.19, -6.85, 0.18, -6.85, 0.18, -6.86, 0.18, -6.87, 0.18, -6.87, 0.17, +OA-G6-2, -8.33, 1.02, -7.68, 0.83, -7.32, 0.70, -6.99, 0.65, -6.60, 0.66, -6.65, 0.57, -6.32, 0.53, -6.29, 0.54, -6.48, 0.48, -6.56, 0.46, -6.61, 0.48, -6.66, 0.47, -6.85, 0.47, -6.78, 0.45, -6.70, 0.42, -6.74, 0.43, -6.76, 0.40, -6.68, 0.38, -6.60, 0.36, -6.62, 0.37, -6.64, 0.36, -6.49, 0.36, -6.45, 0.37, -6.37, 0.35, -6.43, 0.33, -6.42, 0.33, -6.35, 0.33, -6.40, 0.32, -6.48, 0.31, -6.52, 0.31, -6.52, 0.32, -6.56, 0.32, -6.55, 0.31, -6.59, 0.29, -6.56, 0.29, -6.56, 0.27, -6.56, 0.28, -6.55, 0.27, -6.61, 0.28, -6.59, 0.27, -6.59, 0.26, -6.63, 0.26, -6.62, 0.25, -6.67, 0.26, -6.68, 0.26, -6.70, 0.24, -6.70, 0.25, -6.74, 0.25, -6.78, 0.26, -6.75, 0.25, -6.73, 0.25, -6.75, 0.26, -6.79, 0.26, -6.83, 0.26, -6.83, 0.28, -6.84, 0.25, -6.85, 0.26, -6.83, 0.24, -6.84, 0.25, -6.84, 0.25, -6.82, 0.24, -6.81, 0.23, -6.80, 0.23, -6.78, 0.24, -6.78, 0.24, -6.75, 0.24, -6.73, 0.23, -6.75, 0.23, -6.76, 0.23, -6.75, 0.23, -6.72, 0.22, -6.73, 0.23, -6.77, 0.23, -6.79, 0.21, -6.77, 0.20, -6.78, 0.21, -6.80, 0.21, -6.79, 0.21, -6.82, 0.19, -6.82, 0.20, -6.85, 0.20, -6.85, 0.20, -6.83, 0.20, -6.82, 0.20, -6.81, 0.19, -6.83, 0.20, -6.80, 0.20, -6.78, 0.20, -6.81, 0.19, -6.82, 0.20, -6.81, 0.18, -6.81, 0.19, -6.80, 0.19, -6.78, 0.19, -6.77, 0.19, -6.79, 0.18, -6.76, 0.18, -6.75, 0.18, -6.76, 0.18, -6.75, 0.17, +OA-G6-3, -8.78, 1.12, -9.39, 0.88, -8.80, 0.70, -7.98, 0.67, -7.72, 0.61, -7.48, 0.55, -7.27, 0.55, -7.08, 0.49, -6.88, 0.49, -6.92, 0.45, -6.87, 0.45, -6.90, 0.41, -6.82, 0.39, -6.84, 0.38, -6.85, 0.37, -6.90, 0.35, -6.87, 0.34, -6.93, 0.32, -6.80, 0.34, -6.71, 0.33, -6.66, 0.31, -6.53, 0.35, -6.55, 0.35, -6.63, 0.32, -6.66, 0.31, -6.65, 0.30, -6.72, 0.28, -6.76, 0.29, -6.79, 0.29, -6.80, 0.29, -6.84, 0.31, -6.95, 0.31, -6.92, 0.29, -6.87, 0.29, -6.89, 0.27, -6.85, 0.28, -6.86, 0.28, -6.89, 0.29, -6.90, 0.30, -6.90, 0.30, -6.85, 0.28, -6.83, 0.28, -6.81, 0.27, -6.81, 0.26, -6.81, 0.28, -6.80, 0.25, -6.80, 0.25, -6.76, 0.26, -6.78, 0.25, -6.80, 0.25, -6.81, 0.26, -6.82, 0.26, -6.83, 0.27, -6.86, 0.26, -6.87, 0.26, -6.86, 0.25, -6.89, 0.25, -6.91, 0.25, -6.89, 0.25, -6.95, 0.25, -6.95, 0.27, -6.94, 0.23, -6.96, 0.25, -6.94, 0.25, -6.95, 0.25, -6.94, 0.25, -6.91, 0.26, -6.91, 0.25, -6.89, 0.24, -6.92, 0.24, -6.94, 0.23, -6.97, 0.23, -6.96, 0.22, -6.95, 0.23, -6.95, 0.22, -6.94, 0.22, -6.93, 0.22, -6.93, 0.21, -6.90, 0.21, -6.88, 0.23, -6.87, 0.22, -6.87, 0.21, -6.87, 0.21, -6.87, 0.21, -6.86, 0.22, -6.84, 0.21, -6.84, 0.21, -6.81, 0.20, -6.79, 0.21, -6.79, 0.20, -6.80, 0.21, -6.80, 0.19, -6.82, 0.19, -6.81, 0.20, -6.79, 0.20, -6.79, 0.20, -6.79, 0.20, -6.79, 0.20, -6.82, 0.20, -6.79, 0.20, +OA-G6-4, -7.45, 1.04, -7.04, 0.84, -7.23, 0.66, -7.00, 0.64, -6.91, 0.56, -6.63, 0.53, -6.58, 0.51, -6.49, 0.51, -6.47, 0.52, -6.46, 0.47, -6.71, 0.47, -6.70, 0.45, -6.75, 0.44, -6.62, 0.44, -6.60, 0.46, -6.53, 0.47, -6.52, 0.45, -6.57, 0.44, -6.58, 0.42, -6.63, 0.43, -6.64, 0.43, -6.65, 0.43, -6.65, 0.42, -6.69, 0.41, -6.71, 0.36, -6.74, 0.37, -6.72, 0.38, -6.69, 0.36, -6.63, 0.38, -6.57, 0.35, -6.53, 0.38, -6.53, 0.36, -6.51, 0.37, -6.46, 0.37, -6.43, 0.37, -6.40, 0.40, -6.37, 0.40, -6.43, 0.40, -6.48, 0.37, -6.54, 0.36, -6.54, 0.35, -6.57, 0.34, -6.56, 0.31, -6.58, 0.35, -6.54, 0.31, -6.51, 0.30, -6.48, 0.32, -6.46, 0.30, -6.42, 0.31, -6.45, 0.31, -6.42, 0.30, -6.41, 0.28, -6.42, 0.30, -6.40, 0.31, -6.43, 0.30, -6.40, 0.29, -6.42, 0.28, -6.39, 0.29, -6.41, 0.28, -6.46, 0.27, -6.49, 0.28, -6.50, 0.26, -6.55, 0.30, -6.54, 0.28, -6.59, 0.26, -6.59, 0.26, -6.64, 0.26, -6.65, 0.24, -6.65, 0.25, -6.68, 0.26, -6.66, 0.25, -6.64, 0.27, -6.65, 0.25, -6.62, 0.26, -6.63, 0.25, -6.65, 0.26, -6.65, 0.24, -6.63, 0.25, -6.61, 0.24, -6.63, 0.25, -6.62, 0.24, -6.62, 0.24, -6.62, 0.23, -6.61, 0.24, -6.63, 0.23, -6.63, 0.25, -6.64, 0.24, -6.65, 0.24, -6.67, 0.24, -6.67, 0.24, -6.67, 0.24, -6.67, 0.24, -6.65, 0.23, -6.65, 0.22, -6.62, 0.22, -6.62, 0.22, -6.62, 0.22, -6.62, 0.23, -6.64, 0.23, -6.63, 0.23, +# +# Each line of the "Cost" section below should include the following four elements in this order: system ID, total number of energy evaluations, +# total wall-clock time (in seconds), and total CPU time (in seconds). The CPU time is optional (the example below +# does not report it). The "Cost:" keyword is required. +# +# The total number of energy evaluations should approximately be the same for all 5 replicates of each system. This +# is necessary to be able to compute meaningful performance statistics from the data in the "Predictions" section. +# +# If your implementation is distributed over multiple processes/CPUs/GPUs, please include in the "TechnicalDetails" +# section a description of the parallelization strategy that clarifies how to interpret the wall-clock time. +Cost: +CB8-G3-0, 2135000000, 1137008, +CB8-G3-1, 2135000000, 1080128, +CB8-G3-2, 2135000000, 1208190, +CB8-G3-3, 2135000000, 1076588, +CB8-G3-4, 2135000000, 1211661, +OA-G3-0, 457500000, 250332.0 +OA-G3-1, 457500000, 255902.0 +OA-G3-2, 457500000, 249854.0 +OA-G3-3, 457500000, 249987.0 +OA-G3-4, 457500000, 248915.0 +OA-G6-0, 305000000, 164763.0 +OA-G6-1, 305000000, 168776.0 +OA-G6-2, 305000000, 165044.0 +OA-G6-3, 305000000, 164259.0 +OA-G6-4, 305000000, 164065.0 +# +# Please provide an informal yet informative name for the method used. +# The "Name:" keyword is required, as shown here. +Name: +APR/pAPRika +# +# All major software packages used and their versions. +# The "Software:" keyword is required. +Software: +AMBER 18 +pAPRika 2018-05-04_17:51:31_-0700-e69f053-0.0.3 +# +# A description of the hardware used to run the simulations. If your implementation is distributed over multiple +# processes/CPUs/GPUs, please include a description of the parallelization strategy that clarifies how to interpret +# the total wall-clock time given in the "Cost" section. The "TechnicalDetails:" keyword is required. +TechnicalDetails: + +All OA simulations were performed on GeForce GTX Titan X (GM200) GPUs using the Cuda 9.0 toolkit and driver version 384.69. The CB8 simulations also primarily used these GPUs, but was also supplemented by an assortment of GTX680, GTX780, and GTX980 GPUs. The CB8 simulation speed for the GTX680, GTX780, GTX980, and GTX Titan X were approximately 213, 206, 287, and 342 ns/day. It is unclear why the GTX780 is slower than the GTX680, but the relatively small system sizes may not fully use the GPU resources, depending on the architecture. + +# +# Methodology and computational details. +# The level of detail should be at least that used in a publication. Please include the values of key parameters, +# with units, and explain how any statistical uncertainties were estimated. In particular, be sure to include a +# complete description of the thermodynamic cycle and the number of states (or windows) employed. +# +# Use as many lines of text as you need. All text following the "Method:" keyword will be regarded as part of your +# free text methods description. +Method: +We used the attach-pull-release (APR) method to calculate absolute binding free energies of each host-guest complex. We used 14 "attach" umbrella sampling windows, during which time host-guest complex restraints are gradually applied, and 46 "pull" umbrella sampling windows to separate the host and guest. A final, analytic "release" phase was applied to adjust the effective guest concentration to standard conditions (1 M). Since CB8 has two symmetrically equivalent openings, and the APR method only pulls the guest out of one opening, we have added an additional -RTln(2) = -0.41 kcal/mol to the calculated binding free energy to adjust for this additional equivalent entropic state. + +The restraints were setup using our in-development Python package: pAPRika. Six restraints (1 distance, 2 angles, and 3 dihedrals) were used to restrain the translational and orientational degrees of freedom of the host relative to three positionally restrained dummy anchor atoms. These restraints, which were constant throughout all APR windows, did not perturb the internal degrees of freedom of the host. The distance force constant was set to 5.0 kcal/mol-Å**2 and the angle force constant to 100.0 kcal/mol-rad**2. Three additional restraints were added, during the attach phase of APR, between the dummy atoms and two guest atoms in order to orient the guest relative to the host and then separate the two molecules by 18 Å. The distance and angle force constants for these restraints were the same as before. + +All equilibration and production simulations were carried out with the GPU-capable pmemd.cuda MD engine. The OA systems were solvated with 3000 waters and the CB8 systems were solvated with 2500 waters. Equilibration consisted of 500 steps of energy minimization and enough NPT simulation such that 1 ns could be completed without the simulation box dimensions changing beyond AMBER limits (up to 10 ns total). All simulations used a time step of 2 fs, with a Langevin thermostat and a Monte Carlo barostat. The nonbonded cutoff was set to 9.0 Å, and the default AMBER PME parameters were employed. + +For the OA-G3 simulations, we performed 10 ns of sampling per window. For the OA-G6 simulations, we performed 15 ns of sampling per window. For the CB8-G3 simulations, we performed 70 ns of sampling per window. In all cases, we used thermodynamic integration to compute the binding free energies (we have also repeated the analysis with MBAR, but have not uploaded those results here.) To compute the uncertainties, we 1) used blocking analysis to calculate the mean and standard error of dU/dλ in each window, 2) we created 1000 bootstrapped splines through points sampled off the distribution determined by the dU/dλ mean and SEM for each window, 3) used trapezoidal integration for the total free energy for each spline, and 4) computed the mean and standard deviation of the free energies from the bootstrap samples. diff --git a/host_guest/Analysis/Submissions/SAMPLing/o5z2m-975-absolute-Dickson-1.txt b/host_guest/Analysis/Submissions/SAMPLing/NB004-975-absolute-Dickson-2.txt similarity index 57% rename from host_guest/Analysis/Submissions/SAMPLing/o5z2m-975-absolute-Dickson-1.txt rename to host_guest/Analysis/Submissions/SAMPLing/NB004-975-absolute-Dickson-2.txt index c101c0f0..09bac4c5 100644 --- a/host_guest/Analysis/Submissions/SAMPLing/o5z2m-975-absolute-Dickson-1.txt +++ b/host_guest/Analysis/Submissions/SAMPLing/NB004-975-absolute-Dickson-2.txt @@ -1,109 +1,109 @@ -#SAMPLing challenge results: WExplore with koff/kon ratio -# PI: Alex Dickson -# Michigan State University -# -# The dF estimations use the uncertainty in the mean of the 5 runs -# -Predictions: -CB8-G3-0, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 4.98, 0.00, 7.33, 0.00, 7.29, 0.00, 7.32, 0.00, 6.71, 0.00, 6.65, 0.00, 6.58, 0.00, 6.58, 0.00, 6.30, 0.00, 6.28, 0.00, 6.27, 0.00, 6.18, 0.00, 6.18, 0.00, 6.17, 0.00, 6.15, 0.00, 6.14, 0.00, 6.29, -18.03, 3.48, -18.27, 3.55, -18.27, 3.52, -18.44, 3.55, -18.44, 3.58, -18.44, 3.60, -18.44, 3.60, -17.99, 3.51, -17.99, 3.51, -17.99, 3.52, -17.99, 3.52, -18.12, 3.54, -18.12, 3.56, -18.12, 1.37, -18.23, 1.38, -18.23, 1.37, -18.23, 1.38, -18.23, 1.37, -18.32, 1.39, -18.32, 1.39, -18.32, 1.38, -18.32, 1.38, -18.40, 1.41, -18.40, 1.41, -18.67, 1.50, -18.67, 1.51, -18.74, 1.53, -18.74, 1.54, -18.74, 1.53, -18.74, 1.53, -18.74, 1.53, -18.78, 1.37, -18.78, 1.34, -18.54, 1.26, -18.54, 1.23, -18.54, 1.23, -18.54, 1.23, 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0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, -4.78, 1.91, -4.78, 1.91, -4.78, 1.91, -4.78, 1.91, -4.78, 1.91, -4.78, 1.91, -4.78, 1.91, -4.78, 1.91, -4.78, 1.91, -9.55, 3.82, -9.55, 3.82, -9.55, 4.73, -9.55, 4.73, -9.55, 4.73, -9.55, 4.73, -9.55, 4.73, -9.55, 4.73, -9.55, 5.22, -9.76, 5.24, -9.76, 5.24, -9.76, 5.24, -9.76, 5.24, -9.76, 5.25, -9.76, 5.25, -9.76, 5.25, -9.76, 2.52, -9.76, 2.45, -9.77, 2.43, -10.66, 2.25, -10.66, 2.25, -10.66, 2.25, -10.66, 2.25, -10.66, 1.35, -10.66, 1.35, -10.68, 1.35, -10.68, 1.21, -10.68, 1.21, -10.68, 1.20, -10.68, 1.14, -10.68, 1.15, -10.68, 1.15, -10.68, 1.15, -10.68, 1.15, -10.68, 1.15, -10.68, 1.13, -10.68, 1.16, -10.68, 1.25, -11.69, 1.14, -11.69, 1.14, -11.69, 1.14, -11.69, 1.15, -11.69, 1.14, -11.69, 1.16, -11.69, 1.16, -12.05, 1.15, -12.04, 1.15, -12.03, 1.15, -12.03, 1.15, -12.03, 1.15, -12.03, 1.15, -11.98, 1.15, -11.98, 1.01, -11.98, 1.01, -11.98, 1.01, -11.99, 1.01, -11.99, 1.01, -11.99, 1.01, -11.99, 0.83, -11.99, 0.83, -11.99, 0.83, -11.99, 0.83, -11.99, 0.83, -11.99, 0.83, -11.57, 0.86, -11.56, 0.85, -11.56, 0.85, -11.56, 0.81, -11.56, 0.81, -11.56, 0.81 -OA-G6-1, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 1.91, 0.00, 1.91, 0.00, 1.91, 0.00, 1.91, 0.00, 1.91, 0.00, 1.91, 0.00, 1.91, 0.00, 1.91, 0.00, 1.91, 0.00, 3.82, 0.00, 3.82, 0.00, 4.73, 0.00, 4.73, 0.00, 4.73, 0.00, 4.73, 0.00, 4.73, 0.00, 4.73, -12.16, 5.22, -12.13, 5.24, -12.13, 5.24, -12.13, 5.24, -12.13, 5.24, -12.13, 5.25, -12.13, 5.25, -12.13, 5.25, -12.13, 2.52, -12.13, 2.45, -12.13, 2.43, -12.12, 2.25, -12.12, 2.25, -12.12, 2.25, -12.12, 2.25, -12.12, 1.35, -12.12, 1.35, -12.12, 1.35, -12.12, 1.21, -12.12, 1.21, -12.12, 1.20, -12.12, 1.14, -12.12, 1.15, -12.12, 1.15, -12.12, 1.15, -12.14, 1.15, -12.14, 1.15, -12.14, 1.13, -12.14, 1.16, -12.79, 1.25, -12.79, 1.14, -12.79, 1.14, -12.79, 1.14, -12.85, 1.15, -12.78, 1.14, -12.77, 1.16, -12.77, 1.16, -12.77, 1.15, -12.77, 1.15, -12.77, 1.15, -12.78, 1.15, -12.78, 1.15, -12.79, 1.15, -12.79, 1.15, -12.18, 1.01, -12.18, 1.01, -12.18, 1.01, -12.18, 1.01, -12.21, 1.01, -12.21, 1.01, -12.25, 0.83, -12.25, 0.83, -12.14, 0.83, -12.14, 0.83, -12.14, 0.83, -12.14, 0.83, -12.14, 0.86, -12.14, 0.85, -12.14, 0.85, -12.14, 0.81, -12.14, 0.81, -12.14, 0.81 -OA-G6-2, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 1.91, 0.00, 1.91, 0.00, 1.91, 0.00, 1.91, 0.00, 1.91, 0.00, 1.91, 0.00, 1.91, 0.00, 1.91, 0.00, 1.91, 0.00, 3.82, 0.00, 3.82, 0.00, 4.73, 0.00, 4.73, 0.00, 4.73, 0.00, 4.73, 0.00, 4.73, 0.00, 4.73, 0.00, 5.22, 0.00, 5.24, 0.00, 5.24, 0.00, 5.24, 0.00, 5.24, 0.00, 5.25, 0.00, 5.25, 0.00, 5.25, -16.27, 2.52, -16.04, 2.45, -15.97, 2.43, -15.97, 2.25, -15.97, 2.25, -15.97, 2.25, -15.97, 2.25, -13.47, 1.35, -13.47, 1.35, -13.47, 1.35, -12.84, 1.21, -12.83, 1.21, -12.83, 1.20, -12.48, 1.14, -12.48, 1.15, -12.48, 1.15, -12.48, 1.15, -12.47, 1.15, -12.47, 1.15, -12.35, 1.13, -12.28, 1.16, -12.28, 1.25, -12.28, 1.14, -12.28, 1.14, -12.28, 1.14, -12.28, 1.15, -12.28, 1.14, -12.28, 1.16, -12.28, 1.16, -12.28, 1.15, -12.28, 1.15, -12.28, 1.15, -12.28, 1.15, -12.28, 1.15, -12.28, 1.15, -12.28, 1.15, -12.28, 1.01, -12.28, 1.01, -12.28, 1.01, -12.28, 1.01, -12.28, 1.01, -12.28, 1.01, -12.28, 0.83, -12.28, 0.83, -12.32, 0.83, -12.32, 0.83, -12.32, 0.83, -12.32, 0.83, -12.35, 0.86, -12.35, 0.85, -12.35, 0.85, -12.35, 0.81, -12.35, 0.81, -12.35, 0.81 -OA-G6-3, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 1.91, 0.00, 1.91, 0.00, 1.91, 0.00, 1.91, 0.00, 1.91, 0.00, 1.91, 0.00, 1.91, 0.00, 1.91, 0.00, 1.91, 0.00, 3.82, 0.00, 3.82, -9.77, 4.73, -9.77, 4.73, -9.77, 4.73, -9.77, 4.73, -9.77, 4.73, -9.77, 4.73, -9.77, 5.22, -9.77, 5.24, -9.77, 5.24, -9.77, 5.24, -9.77, 5.24, -9.87, 5.25, -9.87, 5.25, -9.87, 5.25, -9.87, 2.52, -9.87, 2.45, -9.87, 2.43, -9.87, 2.25, -9.87, 2.25, -9.87, 2.25, -9.87, 2.25, -9.87, 1.35, -9.87, 1.35, -9.87, 1.35, -9.88, 1.21, -9.88, 1.21, -9.88, 1.20, -9.88, 1.14, -9.88, 1.15, -9.88, 1.15, -9.88, 1.15, -9.88, 1.15, -9.88, 1.15, -9.88, 1.13, -9.88, 1.16, -9.88, 1.25, -9.88, 1.14, -9.88, 1.14, -9.88, 1.14, -9.88, 1.15, -9.88, 1.14, -9.88, 1.16, -9.88, 1.16, -9.88, 1.15, -9.88, 1.15, -9.88, 1.15, -9.88, 1.15, -9.88, 1.15, -9.88, 1.15, -9.88, 1.15, -10.18, 1.01, -10.18, 1.01, -10.18, 1.01, -10.18, 1.01, -10.18, 1.01, -10.18, 1.01, -10.72, 0.83, -10.72, 0.83, -10.72, 0.83, -10.72, 0.83, -10.72, 0.83, -10.71, 0.83, -10.71, 0.86, -10.75, 0.85, -10.75, 0.85, -10.88, 0.81, -10.88, 0.81, -10.88, 0.81 -OA-G6-4, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 1.91, 0.00, 1.91, 0.00, 1.91, 0.00, 1.91, 0.00, 1.91, 0.00, 1.91, 0.00, 1.91, 0.00, 1.91, 0.00, 1.91, 0.00, 3.82, 0.00, 3.82, 0.00, 4.73, 0.00, 4.73, 0.00, 4.73, 0.00, 4.73, 0.00, 4.73, 0.00, 4.73, 0.00, 5.22, 0.00, 5.24, 0.00, 5.24, 0.00, 5.24, 0.00, 5.24, 0.00, 5.25, 0.00, 5.25, 0.00, 5.25, -14.23, 2.52, -14.22, 2.45, -14.22, 2.43, -14.18, 2.25, -14.17, 2.25, -14.17, 2.25, -14.17, 2.25, -12.91, 1.35, -12.91, 1.35, -12.91, 1.35, -12.91, 1.21, -12.91, 1.21, -12.90, 1.20, -12.90, 1.14, -12.91, 1.15, -12.91, 1.15, -12.91, 1.15, -12.91, 1.15, -12.91, 1.15, -12.91, 1.13, -13.08, 1.16, -13.09, 1.25, -13.09, 1.14, -13.10, 1.14, -13.10, 1.14, -13.10, 1.15, -13.10, 1.14, -13.20, 1.16, -13.20, 1.16, -13.20, 1.15, -13.20, 1.15, -13.20, 1.15, -13.20, 1.15, -13.20, 1.15, -13.20, 1.15, -13.21, 1.15, -13.31, 1.01, -13.31, 1.01, -13.31, 1.01, -13.31, 1.01, -13.31, 1.01, -13.31, 1.01, -13.31, 0.83, -13.31, 0.83, -13.31, 0.83, -13.31, 0.83, -13.31, 0.83, -13.31, 0.83, -13.31, 0.86, -13.31, 0.85, -13.31, 0.85, -13.32, 0.81, -13.32, 0.81, -13.32, 0.81 -# -# The number of energy evaluations below is the number of MD timesteps used -# (sum of unbinding and rebinding, which were identical) -# The total wall-clock time is the sum of the unbinding and rebinding simulations. -# The CPU time is simply this wall clock time multiplied by 4, and should be -# interpreted as GPU hours. -# -# The GPUs used were NVIDIA K80s, which each can be treated as 2 GPUs, so it -# might be more fair to multiply the wall clock time by 8. -# -Cost: -CB8-G3-0, 1920000000, 381349, 1525396 -CB8-G3-1, 1920000000, 395296, 1581184 -CB8-G3-2, 1920000000, 387080, 1548320 -CB8-G3-3, 1920000000, 388310, 1553240 -CB8-G3-4, 1920000000, 384978, 1539912 -OA-G3-0, 1920000000, 417361, 1669444 -OA-G3-1, 1920000000, 430488, 1721952 -OA-G3-2, 1920000000, 436676, 1746704 -OA-G3-3, 1920000000, 427832, 1711328 -OA-G3-4, 1920000000, 410215, 1640860 -OA-G6-0, 1920000000, 410582, 1642328 -OA-G6-1, 1920000000, 433043, 1732172 -OA-G6-2, 1920000000, 430612, 1722448 -OA-G6-3, 1920000000, 428800, 1715200 -OA-G6-4, 1920000000, 414055, 1656220 -# +#SAMPLing challenge results: WExplore with koff/kon ratio +# PI: Alex Dickson +# Michigan State University +# +# The dF estimations use the uncertainty in the mean of the 5 runs +# +Predictions: +CB8-G3-0, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 4.86, 0.00, 7.20, 0.00, 7.15, 0.00, 7.18, 0.00, 6.59, 0.00, 6.53, 0.00, 6.46, 0.00, 6.46, 0.00, 6.01, 0.00, 6.00, 0.00, 5.98, 0.00, 5.90, 0.00, 5.90, 0.00, 5.90, 0.00, 5.87, 0.00, 5.86, 0.00, 6.03, -16.66, 3.17, -16.90, 3.23, -16.90, 3.20, -17.07, 3.23, -17.07, 3.28, -17.07, 3.30, -17.07, 3.30, -16.62, 3.23, -16.62, 3.22, -16.62, 3.23, -16.62, 3.23, -16.75, 3.26, -16.75, 3.29, -16.75, 0.95, -16.86, 0.96, -16.86, 0.95, -16.86, 0.95, -16.86, 0.95, -16.95, 0.98, -16.95, 0.97, -16.95, 0.97, -16.95, 0.97, -17.03, 1.01, -17.03, 1.01, -17.30, 1.09, -17.30, 1.09, -17.37, 1.11, -17.37, 1.12, -17.37, 1.12, -17.37, 1.12, -17.37, 1.12, -17.41, 0.93, -17.41, 0.90, -17.17, 0.81, -17.17, 0.78, -17.17, 0.77, -17.17, 0.78, -17.23, 0.79, -17.23, 0.70, -17.30, 0.72, -17.33, 0.74, -17.33, 0.74, -17.33, 0.77, -17.33, 0.78, -17.36, 0.79, -17.40, 0.79, -17.40, 0.78, -17.40, 0.78, -17.43, 0.79, -17.43, 0.79, -17.43, 0.79, -17.46, 0.81, -17.48, 0.82, -17.50, 0.82, -17.50, 0.82, -17.53, 0.84, -17.17, 0.72, -17.17, 0.73, -17.17, 0.73, -17.19, 0.74, -17.19, 0.75, -17.21, 0.76, -17.21, 0.76, -17.24, 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427832, 1711328 +OA-G3-4, 1920000000, 410215, 1640860 +OA-G6-0, 1920000000, 410582, 1642328 +OA-G6-1, 1920000000, 433043, 1732172 +OA-G6-2, 1920000000, 430612, 1722448 +OA-G6-3, 1920000000, 428800, 1715200 +OA-G6-4, 1920000000, 414055, 1656220 +# Name: -WExploreRateRatio -# -Software: -OpenMM 7.1.1 -CUDA 8.0 -Wepy 0.5 -# -TechnicalDetails: -All simulations were performed on clusters of 4 NVIDIA K80 GPUs, which together -ran 8 trajectories in parallel at a time. All simulations used groups of 48 walkers, -that were propagated for either 10k or 100k steps between synchronization points. -# -Method: -All of the simulations were conducted starting from the structures provided. -In each case, the results are derived from a single WExplore simulation. - -Unbinding simulations: -The initial structure was used as the initial position for all 48 walkers in -the simulation. Each walker was given an initial weight of 1/48. -The trajectories were run for cycles of 10000 steps, followed by resampling -using the WExplore2 resampling algorithm with the OpenMMUnbindingDistance -function. The unbinding rate is calculated as the sum of weights of the -trajectories entering the unbound state divided by the elapsed time, where the -unbound state is defined as structures where the smallest protein-ligand distance -exceeds 10 Angstroms. Exited trajectories were reinitialized in the bound state. - -Rebinding simulations: -The structure of the first 48 exit points was recorded, and used to initialize -walkers in the rebinding simulation. Each was given a weight proportional to -the weight of the exit point in the unbinding simulation (normalized such that -rebinding weights sum to 1). The trajectories were run for cycles of 100000 steps, -with resampling using the WExplore2 resampling algorithm with the OpenMMRebindingDistance -function. The rebinding rate is calculated as the sum of the -weights of the trajectories that enter the bound state, which is defined as -structures that have a ligand RMSD of less than 1 Angstrom after alignment to the -binding site. - -WExplore2 algorithm: -This has not yet been published, and might be published using a different name in the -future. It uses an all-to-all distance calculation to calculate a spread function, and -proposes merging / cloning events that will optimize the spread function. The spread -function is recalculated after the merging/cloning event, and if it increases then that -move is accepted. Merging/cloning is stopped when the spread function is maximized. -In contrast with the original WExplore function, WExplore2 does not use sampling regions -for merging and cloning. - -Distance functions: -The Unbinding Distance metric is the RMSD of the ligand after alignment of the binding -site atoms. - -The Rebinding Distance between structures A and B is calculated using their respective -RMSDs to the bound state: d_AB = (1/RMSD_A - 1/RMSD_B). In other words, it uses knowledge -of the target bound state. - -Rate estimates were calculated separately for each timepoint, by summing the weights -of walkers that had exited by that timepoint. The volume of the simulation box was -used to calculate the on rate. The free energy of binding was calculated as -F = 0.597*ln(koff/kon). - +WExploreRateRatio +# +Software: +OpenMM 7.1.1 +CUDA 8.0 +Wepy 0.5 +# +TechnicalDetails: +All simulations were performed on clusters of 4 NVIDIA K80 GPUs, which together +ran 8 trajectories in parallel at a time. All simulations used groups of 48 walkers, +that were propagated for either 10k or 100k steps between synchronization points. +# +Method: +All of the simulations were conducted starting from the structures provided. +In each case, the results are derived from a single WExplore simulation. + +Unbinding simulations: +The initial structure was used as the initial position for all 48 walkers in +the simulation. Each walker was given an initial weight of 1/48. +The trajectories were run for cycles of 10000 steps, followed by resampling +using the WExplore2 resampling algorithm with the OpenMMUnbindingDistance +function. The unbinding rate is calculated as the sum of weights of the +trajectories entering the unbound state divided by the elapsed time, where the +unbound state is defined as structures where the smallest protein-ligand distance +exceeds 10 Angstroms. Exited trajectories were reinitialized in the bound state. + +Rebinding simulations: +The structure of the first 48 exit points was recorded, and used to initialize +walkers in the rebinding simulation. Each was given a weight proportional to +the weight of the exit point in the unbinding simulation (normalized such that +rebinding weights sum to 1). The trajectories were run for cycles of 100000 steps, +with resampling using the WExplore2 resampling algorithm with the OpenMMRebindingDistance +function. The rebinding rate is calculated as the sum of the +weights of the trajectories that enter the bound state, which is defined as +structures that have a ligand RMSD of less than 1 Angstrom after alignment to the +binding site. + +WExplore2 algorithm: +This has not yet been published, and might be published using a different name in the +future. It uses an all-to-all distance calculation to calculate a spread function, and +proposes merging / cloning events that will optimize the spread function. The spread +function is recalculated after the merging/cloning event, and if it increases then that +move is accepted. Merging/cloning is stopped when the spread function is maximized. +In contrast with the original WExplore function, WExplore2 does not use sampling regions +for merging and cloning. + +Distance functions: +The Unbinding Distance metric is the RMSD of the ligand after alignment of the binding +site atoms. + +The Rebinding Distance between structures A and B is calculated using their respective +RMSDs to the bound state: d_AB = (1/RMSD_A - 1/RMSD_B). In other words, it uses knowledge +of the target bound state. + +Rate estimates were calculated separately for each timepoint, by summing the weights +of walkers that had exited by that timepoint. The volume of the simulation box was +used to calculate the on rate. The free energy of binding was calculated as +F = 0.597*ln(koff/kon). + diff --git a/host_guest/Analysis/Submissions/SAMPLing/NB005-975-absolute-SOMD-2.txt b/host_guest/Analysis/Submissions/SAMPLing/NB005-975-absolute-SOMD-2.txt new file mode 100644 index 00000000..adb650ac --- /dev/null +++ b/host_guest/Analysis/Submissions/SAMPLing/NB005-975-absolute-SOMD-2.txt @@ -0,0 +1,98 @@ +# SAMPLing challenge results for absolute free energy calculations +# +# This file will be automatically parsed. It must contain the following five sections: predictions, computational cost, +# software listing, technical details, and method description. These elements must be provided in the order shown. +# +# The data in each prediction line should be a comma-separated list of exactly 201 fields, 100 of which are optional. +# Each line must be structured as follows: system ID, F(1%), dF(1%), F(2%), dF(2%), ..., F(100%), dF(100%), where +# F(X%) and dF(X%) are respectively the free energy estimate and free energy uncertainty, both in kcal/mol, after X% of +# the calculation. The free energy uncertainties are optional (see example below). +# +# The "Prediction" section should have at least 15 lines: 5 replicates starting from the provided initial configurations +# for each of the 3 host-guest systems in the challenge (i.e., CB8-G3, OA-G3, and OA-G6). Data submission for further replicates +# or different systems is welcomed, although not required. +# +# The list of predictions must begin with the "Prediction:" keyword, as illustrated here. +Predictions: +CB8-G3-0,-12.25,1.13,-12.64,0.61,-12.92,0.49,-13.06,0.45,-12.85,0.41,-13.21,0.38,-13.14,0.37,-13.04,0.33,-13.42,0.32,-13.27,0.29,-13.28,0.28,-13.22,0.27,-13.04,0.26,-12.82,0.26,-12.65,0.24,-12.90,0.24,-12.95,0.22,-12.97,0.22,-13.01,0.21,-12.92,0.21,-12.98,0.21,-12.79,0.20,-12.72,0.20,-12.77,0.19,-12.79,0.19,-12.91,0.19,-13.01,0.19,-13.08,0.18,-13.22,0.18,-13.28,0.18,-13.38,0.18,-13.36,0.17,-13.40,0.17,-13.41,0.17,-13.43,0.16,-13.45,0.16,-13.53,0.16,-13.53,0.16,-13.56,0.16,-13.61,0.15,-13.62,0.15,-13.63,0.15,-13.71,0.15,-13.80,0.15,-13.85,0.15,-13.82,0.15,-13.80,0.15,-13.88,0.14,-13.94,0.14,-14.00,0.14,-14.08,0.14,-14.10,0.14,-14.12,0.14,-14.14,0.14,-14.12,0.13,-14.14,0.13,-14.13,0.13,-14.15,0.13,-14.18,0.13,-14.19,0.13,-14.15,0.13,-14.18,0.13,-14.17,0.13,-14.19,0.12,-14.27,0.12,-14.32,0.12,-14.39,0.12,-14.43,0.12,-14.49,0.12,-14.51,0.12,-14.54,0.12,-14.50,0.12,-14.54,0.12,-14.54,0.11,-14.57,0.11,-14.53,0.11,-14.52,0.11,-14.53,0.11,-14.59,0.11,-14.58,0.11,-14.56,0.11,-14.55,0.11,-14.57,0.11,-14.58,0.11,-14.64,0.11,-14.71,0.11,-14.72,0.11,-14.72,0.10,-14.75,0.10,-14.77,0.10,-14.82,0.10,-14.81,0.10,-14.85,0.10,-14.87,0.10,-14.90,0.10,-14.92,0.10,-14.93,0.10,-14.92,0.10,-14.93,0.10,-14.95,0.10 +CB8-G3-1,-11.92,1.02,-12.37,0.84,-13.37,0.69,-13.43,0.46,-13.95,0.42,-14.20,0.39,-14.11,0.36,-14.42,0.35,-14.28,0.35,-14.35,0.33,-14.49,0.32,-14.42,0.30,-14.37,0.29,-14.40,0.28,-14.44,0.26,-14.61,0.26,-14.65,0.25,-14.64,0.25,-14.74,0.24,-14.56,0.23,-14.63,0.23,-14.62,0.22,-14.55,0.22,-14.46,0.22,-14.23,0.21,-13.99,0.20,-13.85,0.19,-13.77,0.19,-13.58,0.18,-13.33,0.18,-13.25,0.18,-13.21,0.17,-13.19,0.17,-13.16,0.17,-13.21,0.17,-13.26,0.17,-13.30,0.17,-13.34,0.16,-13.42,0.16,-13.50,0.16,-13.61,0.16,-13.60,0.15,-13.60,0.15,-13.61,0.15,-13.66,0.15,-13.65,0.15,-13.72,0.14,-13.83,0.14,-13.89,0.14,-13.99,0.14,-14.03,0.14,-14.02,0.14,-14.06,0.13,-14.03,0.13,-14.00,0.13,-14.02,0.13,-13.99,0.13,-14.02,0.13,-13.99,0.13,-13.97,0.13,-13.96,0.13,-13.88,0.12,-13.82,0.12,-13.80,0.12,-13.82,0.12,-13.92,0.12,-13.99,0.12,-14.02,0.12,-14.03,0.12,-14.01,0.12,-14.02,0.12,-14.01,0.12,-13.95,0.12,-13.94,0.11,-13.97,0.11,-13.99,0.11,-13.99,0.11,-13.97,0.11,-14.01,0.11,-14.03,0.11,-14.04,0.11,-14.05,0.11,-14.09,0.10,-14.15,0.10,-14.18,0.10,-14.19,0.10,-14.19,0.10,-14.17,0.10,-14.15,0.10,-14.13,0.10,-14.13,0.10,-14.15,0.10,-14.15,0.10,-14.17,0.10,-14.17,0.10,-14.13,0.10,-14.10,0.10,-14.08,0.10,-14.07,0.10,-14.03,0.09 +CB8-G3-2,-6.43,1.38,-8.19,1.08,-7.32,0.72,-7.18,0.64,-7.34,0.54,-7.57,0.48,-8.58,0.44,-9.41,0.43,-10.22,0.41,-10.53,0.38,-10.45,0.35,-10.57,0.34,-10.55,0.32,-10.62,0.31,-10.68,0.30,-10.86,0.29,-10.74,0.28,-10.91,0.27,-10.99,0.27,-11.10,0.26,-11.12,0.26,-11.32,0.25,-11.21,0.25,-11.06,0.24,-11.02,0.24,-10.91,0.23,-10.76,0.23,-10.56,0.22,-10.46,0.22,-10.36,0.22,-10.39,0.22,-10.42,0.22,-10.47,0.21,-10.45,0.21,-10.45,0.21,-10.51,0.20,-10.51,0.20,-10.52,0.19,-10.43,0.19,-10.47,0.19,-10.48,0.18,-10.54,0.18,-10.59,0.18,-10.56,0.17,-10.57,0.17,-10.53,0.17,-10.57,0.17,-10.56,0.17,-10.54,0.16,-10.58,0.16,-10.65,0.16,-10.77,0.16,-10.73,0.16,-10.81,0.15,-10.83,0.15,-10.79,0.15,-10.72,0.15,-10.67,0.15,-10.67,0.15,-10.67,0.15,-10.70,0.14,-10.64,0.14,-10.67,0.14,-10.71,0.14,-10.73,0.14,-10.72,0.14,-10.71,0.14,-10.70,0.13,-10.65,0.13,-10.69,0.13,-10.66,0.13,-10.68,0.13,-10.65,0.13,-10.79,0.13,-10.68,0.13,-10.67,0.13,-10.97,0.12,-10.97,0.12,-10.97,0.12,-10.97,0.12,-10.96,0.12,-10.97,0.12,-11.00,0.12,-11.03,0.12,-11.04,0.12,-11.02,0.12,-11.03,0.12,-11.02,0.12,-11.05,0.12,-11.05,0.11,-11.05,0.11,-11.06,0.11,-11.03,0.11,-11.02,0.11,-10.97,0.11,-10.96,0.11,-10.94,0.11,-10.94,0.11,-10.95,0.11,-10.95,0.11 +CB8-G3-3,-17.43,0.89,-16.82,0.73,-16.96,0.53,-15.63,0.46,-15.91,0.44,-15.58,0.38,-15.76,0.34,-15.84,0.32,-15.83,0.30,-15.82,0.28,-15.71,0.27,-15.75,0.27,-15.75,0.25,-15.77,0.25,-15.62,0.25,-15.32,0.23,-15.21,0.23,-15.26,0.22,-15.31,0.22,-15.14,0.21,-15.21,0.20,-15.21,0.19,-15.34,0.19,-15.30,0.19,-15.41,0.18,-15.38,0.18,-15.24,0.17,-15.03,0.17,-15.02,0.17,-14.86,0.16,-14.82,0.16,-14.77,0.16,-14.77,0.16,-14.86,0.15,-14.95,0.15,-14.90,0.15,-14.90,0.15,-14.82,0.15,-14.80,0.15,-14.72,0.14,-14.72,0.14,-14.68,0.14,-14.74,0.14,-14.77,0.14,-14.84,0.14,-14.86,0.14,-14.90,0.14,-14.94,0.14,-14.88,0.14,-14.83,0.13,-14.77,0.13,-14.74,0.13,-14.75,0.13,-14.76,0.13,-14.78,0.13,-14.78,0.13,-14.79,0.13,-14.77,0.12,-14.79,0.12,-14.76,0.12,-14.76,0.12,-14.76,0.12,-14.63,0.12,-14.52,0.12,-14.42,0.12,-14.38,0.12,-14.36,0.12,-14.32,0.12,-14.20,0.11,-14.18,0.11,-14.17,0.11,-14.19,0.11,-14.19,0.11,-14.17,0.11,-14.15,0.11,-14.09,0.11,-14.10,0.11,-14.07,0.11,-14.03,0.11,-14.03,0.11,-14.05,0.11,-14.06,0.11,-14.04,0.10,-14.04,0.10,-14.08,0.10,-14.07,0.10,-14.05,0.10,-14.02,0.10,-14.00,0.10,-13.96,0.10,-13.97,0.10,-13.99,0.10,-13.90,0.10,-13.89,0.10,-13.98,0.10,-13.97,0.10,-13.79,0.10,-13.79,0.10,-13.75,0.10,-13.71,0.09 +CB8-G3-4,-19.13,1.33,-16.80,0.63,-15.72,0.52,-14.83,0.42,-14.17,0.37,-14.37,0.36,-13.99,0.33,-13.88,0.32,-13.92,0.31,-14.02,0.29,-14.23,0.27,-14.32,0.26,-14.14,0.25,-13.98,0.24,-14.05,0.24,-13.73,0.23,-13.44,0.22,-13.25,0.22,-13.17,0.21,-13.08,0.20,-13.23,0.20,-13.33,0.20,-13.45,0.19,-13.44,0.18,-13.55,0.18,-13.64,0.18,-13.85,0.17,-14.11,0.17,-14.23,0.17,-14.26,0.17,-14.27,0.17,-14.33,0.16,-14.48,0.16,-14.62,0.16,-14.67,0.16,-14.71,0.16,-14.78,0.15,-14.81,0.15,-14.87,0.15,-14.87,0.15,-14.88,0.15,-14.93,0.15,-14.93,0.15,-14.91,0.14,-14.90,0.14,-14.84,0.14,-14.83,0.14,-14.82,0.14,-14.86,0.13,-14.87,0.13,-14.93,0.13,-15.08,0.13,-15.11,0.13,-15.13,0.13,-15.09,0.13,-15.13,0.13,-15.16,0.12,-15.13,0.12,-15.19,0.12,-15.24,0.12,-15.27,0.12,-15.26,0.12,-15.33,0.12,-15.26,0.12,-15.32,0.12,-15.35,0.12,-15.36,0.11,-15.28,0.11,-15.26,0.11,-15.17,0.11,-15.19,0.11,-15.19,0.11,-15.22,0.11,-15.20,0.11,-15.22,0.11,-15.24,0.11,-15.23,0.11,-15.23,0.10,-15.24,0.10,-15.28,0.10,-15.31,0.10,-15.34,0.10,-15.32,0.10,-15.34,0.10,-15.39,0.10,-15.40,0.10,-15.43,0.10,-15.48,0.10,-15.49,0.10,-15.52,0.10,-15.53,0.10,-15.50,0.10,-15.50,0.10,-15.50,0.09,-15.52,0.09,-15.53,0.09,-15.54,0.09,-15.54,0.09,-15.53,0.09,-15.54,0.09 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+# +# Each line of the "Cost" section below should include the following four elements in this order: system ID, total number of energy evaluations, +# total wall-clock time (in seconds), and total CPU time (in seconds). The CPU time is optional (the example below +# does not report it). The "Cost:" keyword is required. +# +# The total number of energy evaluations should approximately be the same for all 5 replicates of each system. This +# is necessary to be able to compute meaningful performance statistics from the data in the "Predictions" section. +# +# If your implementation is distributed over multiple processes/CPUs/GPUs, please include in the "TechnicalDetails" +# section a description of the parallelization strategy that clarifies how to interpret the wall-clock time. +Cost: +CB8-G3-0, 459995400, 882567.0, +CB8-G3-1, 459995400, 868296.0, +CB8-G3-2, 459995400, 850934.0, +CB8-G3-3, 459995400, 863888.0, +CB8-G3-4, 459995400, 888718.0, +OA-G3-0, 419995800, 692566.0, +OA-G3-1, 419995800, 690897.0, +OA-G3-2, 419995800, 689141.0, +OA-G3-3, 419995800, 583792.0, +OA-G3-4, 419995800, 687078.0, +OA-G6-0, 419995800, 688159.0, +OA-G6-1, 419995800, 696567.0, +OA-G6-2, 419995800, 690852.0, +OA-G6-3, 419995800, 690076.0, +OA-G6-4, 419995800, 687289.0, +# +# Please provide an informal yet informative name for the method used. +# The "Name:" keyword is required, as shown here. +Name: +SOMD/AM1BCC-GAFF-TIP3P/MBAR/C +# +# All major software packages used and their versions. +# The "Software:" keyword is required. +Software: +Sire/OpenMM6.3 software (revision 2017.1.0) +# +# A description of the hardware used to run the simulations. If your implementation is distributed over multiple +# processes/CPUs/GPUs, please include a description of the parallelization strategy that clarifies how to interpret +# the total wall-clock time given in the "Cost" section. The "TechnicalDetails:" keyword is required. +TechnicalDetails: +All the simulations were performed on 16 NVIDIA GeForce GTX 980 Ti on a cluster hosting 32 x Intel(R) Xeon(R) CPU E5-2640 v3 @ 2.60GHz. Every lambda window of our simulations was run in one GPU, thus 16 lambda windows were run in parallel. +For each molecule, the total wall-clock time was estimated by summing up all the recorded times for each lambda window for each +phase and process simulated. +# +# Methodology and computational details. +# The level of detail should be at least that used in a publication. Please include the values of key parameters, +# with units, and explain how any statistical uncertainties were estimated. In particular, be sure to include a +# complete description of the thermodynamic cycle and the number of states (or windows) employed. +# +# Use as many lines of text as you need. All text following the "Method:" keyword will be regarded as part of your +# free text methods description. +Method: +The estimation of binding free energy of a molecule from Molecular Dynamics simulations is performed through the double annihilation approach by using the thermodynamic cycle. In the first step, called discharging step, the charges of the guest are turned off both in free phase (only the ligand) and in bound phase (ligand and receptor together), providing the discharging free energy changes. In the second step, called vanishing step, the guest becomes <>, as the van der Waals terms are also switched off both in solvent and complex phase, giving the vanishing free energy changes in both phases.These steps are performed with a series of alchemical intermediate states based on a coupling parameter 0 < λ < 1. So we compute the binding free energy by subtracting the sum of the free energy changes in the bound phase from the sum of the free energy changes in the free phase. The above calculations will be referred to as Model A. In the final step, the ligand becomes <> so a restraint is needed so that the guest does not drift out from the host’s binding site. For this reason, a flat-bottom restraining potential is used between one atom of the ligand that is the closest to the center of mass and four equivalent atoms of the host and it is added to the potential energy function of the system. + +In the CB8 systems concerning the discharging step, 9 equidistant λ windows were used for the bound and the free phase. For the vanishing step in the free phase 11 equidistant lambda windows were used and an additional window was added at 0.950, to capture large fluctuations in the free energy changes towards the end of the decoupling process. For the bound vanishing step these lambda windows were employed: 0.000, 0.050, 0.100, 0.150, 0.200, 0.250, 0.300, 0.350, 0.400, 0.450, 0.500, 0.550, 0.600, 0.700, 0.850, 1.000, in order to capture large fluctuations in the free energy changes towards the beginning of the decoupling process. +All simulations were run for 20 ns with Sire/OpenMM6.3 (SOMD) software (revision 2017.1.0), in an NPT ensemble and temperature control was achieved with an Andersen Thermostat with a coupling constant of 10 ps-1. Pressure was maintained by a Monte Carlo barostat that attempted isotropic box edge scaling every 100 fs. Periodic boundary conditions were imposed with a 12 Å atom-based cutoff distance for the non-bonded interactions, using a Barker Watts reaction field with dielectric constant of 78.3. + +For the OA systems the discharging step used 9 equidistant λ windows the bound and the free phase. For the vanishing step, both in free and bound phase, 11 equidistant lambda windows were employed and an additional window was added at 0.950, to capture large fluctuations in the free energy changes towards the end of the decoupling process. All simulations were run for 20 ns with Sire/OpenMM6.3 (SOMD) software (revision 2017.1.0), in an NPT ensemble and temperature control was achieved with an Andersen Thermostat with a coupling constant of 10 ps-1. Pressure was maintained by a Monte Carlo barostat that attempted isotropic box edge scaling every 100 fs. Periodic boundary conditions were imposed with a 12 Å atom-based cutoff distance for the non-bonded interactions, using a Barker Watts reaction field with dielectric constant of 78.3. + +Analysis was carried out using the multistat Bennet acceptance ratio (MBAR). For the better estimation of the computed binding free energy in terms of convergence of the results, we computed the binding free energy for every percent of the simulation, ie 1%,2%,...,100%. For each percentage, pymbar gives an error estimation as output. This error was propagated through all the phases, to retrieve the final standard error estimation. + +The final binding free energy estimation does not have a well-defined reference state. That is why we need a standard state correction, that is going to be substracted from the obtained free energy of binding. The above corrections to the binding free energy can be referred to as Model C. + +The absolute free energies of binding obtained by use of the above protocol were corrected to account for specific errors: + +Model C) A correction term for the use of the flat-bottom distance restraints was also applied to bring the decoupled guest to a standard concentration. This term was evaluated by numerical integration of the configuration integral of a potential energy function that solely contains contributions from the flat-bottom distance restraints. From 30971799a68de16f08b6252542f18399e8e8dfca Mon Sep 17 00:00:00 2001 From: Andrea Rizzi Date: Fri, 21 Sep 2018 20:44:51 -0400 Subject: [PATCH 2/2] Update release history --- README.md | 1 + 1 file changed, 1 insertion(+) diff --git a/README.md b/README.md index 89b4344b..11434544 100644 --- a/README.md +++ b/README.md @@ -42,6 +42,7 @@ A special issue of JCAMD is being planned (see below) with a submission deadline - Version 1.9: Include experimental measurements for the pKa challenge and the binding host-guest challenge. - Version 1.10: Include the analysis of binding host-guest, pKa, and SAMPLing challenge, as well as microstate characterization of SM07 with NMR experiments. - Version 1.11: Includes NMR data for SM14, adds additional error analysis, paper figures, improves organization of repo, and clarifications of README and other information in various places. Also added Zenodo integration to trigger DOIs for releases. +- Version 1.12: Update of the SAMPLing analysis. ### Changes not yet in a release