protein-simulations

Here are 3 public repositories matching this topic...

rinikerlab / PyGromosTools

This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and analyze simulations in python.

python api wrapper simulation molecular-dynamics computational-chemistry rdkit md energy-minimization openforcefield stochastic-dynamics gromos protein-simulations

Updated Oct 17, 2023
Python

wehs7661 / ensemble_md

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A python package for performing GROMACS simulation ensembles

python parallel-computing molecular-dynamics statistical-mechanics drug-design expanded-ensembles free-energy-calculations replica-exchange advanced-sampling-methods protein-simulations

Updated Nov 5, 2024
Python

pol-sb / simul-protein-small-molecule

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Tools to study LLPS in IDP systems using the OpenMM python API

simulation biology molecular-dynamics openmm protein-protein-interaction intrinsically-disordered liquid-liquid-phase-separation protein-simulations

Updated Oct 29, 2024
Python

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