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100 followers · 292 following
  • Relay Therapeutics
  • Cambridge, MA

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@choderalab @openforcefield
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  1. choderalab/openmmtools choderalab/openmmtools Public

    A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

    Python 235 75

  2. choderalab/neutromeratio choderalab/neutromeratio Public

    Tautomer ratios in solution

    Jupyter Notebook 23 4

  3. msm-learn msm-learn Public

    Learning how to learn Markov State Models of conformational dynamics

    Jupyter Notebook 6 2

  4. choderalab/integrator-benchmark choderalab/integrator-benchmark Public

    Code for enumerating and evaluating numerical methods for Langevin dynamics using near-equilibrium estimates of the KL-divergence. Accompanies https://doi.org/10.3390/e20050318

    Jupyter Notebook 11 3

  5. choderalab/thresholds choderalab/thresholds Public

    Utilities for determining maximum tolerable timesteps. See https://doi.org/10.3390/e20050318

    Python 6 1

  6. openforcefield/bayes-implicit-solvent openforcefield/bayes-implicit-solvent Public

    experiments with Bayesian calibration of implicit solvent models

    Jupyter Notebook 6 2