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Search results for protein molecular dynamics

molecular-dynamics x

10 search results found

Molly.jl ⭐ 344

Molecular simulation in Julia

Interaction Fingerprints for protein-ligand complexes and more

PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.

Vde_metadynamics ⭐ 20

Enhanced protein mutational sampling using time-lagged variational autoencoders

KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.

Dockingml ⭐ 14

A package for MD, Docking and Machine learning drug discovery pipeline

Md Alaninedipeptide ⭐ 11

Molecular Dynamics Simulation of Alanine Dipeptide and Dihedral Angle Analysis

Lintools ⭐ 11

Python script that creates 2D protein-ligand interaction images

Mode Task ⭐ 10

PCA and normal mode analysis of proteins

Accelerated Weighted Ensemble (AWE) provides a Python library for adaptive sampling of molecular dynamics.

MDMS: Molecular Dynamics Made Simple; Python program facilitating performing Molecular Dynamics simulations of proteins

QM/DMD engine. Protein Hybrid Discrete Dynamics/DFT

Multi Ego ⭐ 5

Set of tools to generate a multi-eGO force field to perform molecular dynamics simulations

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1-10 of 10 search results

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