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md-analysis

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Here are 6 public repositories matching this topic...

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aai-research-lab / FastMDXplora

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Software for automated molecular dynamics exploration

molecular-dynamics md-analysis md-simulation fastmdxplora
  • Updated Sep 12, 2026
  • Python

FridrichMethod / mdpp

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Molecular dynamics pre- and post-processing toolkit.

python cheminformatics clustering structural-biology molecular-dynamics pytorch openmm computational-chemistry pca tica rdkit numba free-energy gromacs trajectory-analysis mdtraj cupy jax md-analysis openfe
  • Updated Sep 12, 2026
  • Python

crobertocamilo / MD-permeation

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MD-permeation: a FORTRAN code to analyze MD simulation trajectories and identify permeation events for water molecules.

fortran molecular-dynamics md-analysis gromacs-tools
  • Updated Mar 2, 2022
  • Fortran

c-sinner / sbm-tools

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sbm-tools is a simple python package for creating, modifying, and maintaining input files for native Structure-Based Model simulations to be used with the popular simulation software GROMACS.

gromacs protein-dynamics protein-folding md-simulations md-analysis structure-based-model
  • Updated Mar 11, 2020
  • Python

LierB / gromosPlsPls

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GROMOS++ Software for the Analysis of (Bio)molecular Simulation Trajectories

trajectory-analysis biomolecular-simulation md-analysis md-trajectory simulation-analysis gromos gromos-software gromosplspls molecular-simulation-analysis
  • Updated Aug 19, 2025
  • C++

Menzisk / ANT-MDS-Analysis

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Conformational dynamics, dPCA, K-Means, FEL, DCCM, MMGBSA & virtual screening analysis of AMR enzyme ANT(3″)-Ia from A. baumannii and S. aureus | Python · MDAnalysis · Schrödinger · Scikit-learn · Amber

python machine-learning bioinformatics scikit-learn computational-biology molecular-dynamics-simulation principal-component-analysis virtual-screening mmgbsa kmeans-clustering-algorithm molecular-docking antimicrobial-resistance md-analysis admet computional-chemistry silhouette-analysis dynamic-cross-correlation-matrx free-energy-landscape admet-prediction
  • Updated Sep 10, 2026
  • HTML

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