gregoryross
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A benchmark data set for binding free energy calculations on congeneric series of ligands, along with a survey of experimental binding and functional assays.
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langevin_neural_nets Public
For performing langevin dynamics and sequential Monte Carlo on neural networks.
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deep_marginal_likelihoods Public
A project that explores easy ways to estimate marginal likelihoods in Bayesian problems.
Jupyter Notebook UpdatedJul 28, 2022 -
Walkthroughs Public
A set of basic tutorials and how-tos with python.
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watertoolbox-protoms Public
What will be a set of tools to calculate the binding free energies of individual water molecules from GCMC titration simulations with ProtoMS.
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optimal-betting Public
Forked from optimus-primo/optimal-bettingPython scripts for implementing optimal betting strategies
Jupyter Notebook UpdatedOct 9, 2016 -
SetupTools Public
Forked from choderalab/Drylab-ProtocolsA set of standard tools for setting proteins and small molecules for molecular simulations.
Python UpdatedAug 1, 2016 -