Set of tools to generate a multi-eGO force field to perform molecular dynamics simulations
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Updated
Jul 25, 2024 - Python
Set of tools to generate a multi-eGO force field to perform molecular dynamics simulations
Official repo of the modular BioExcel version of HADDOCK
Python package to analyze molecular simulation data generated using GROMACS-INDUS.
Multimodal Pretraining for Unsupervised Protein Representation Learning
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
A Python package to interactively compute, analyze and visualize protein allosteric communication (residue interaction) networks and delta-networks.
A Python package to manage protein design workflows on computing clusters and local machines. Documentation can be found here: https://protflow.readthedocs.io/en/latest/
Repository of the FANDAS code for prediction ssNMR spectra from structure
Open source biolab
A Python API for the RCSB Protein Data Bank (PDB)
pyMBE provides tools to facilitate building up molecules with complex architectures in the Molecular Dynamics software ESPResSo. For an up-to-date API documention please check our website:
MoleculeKit: Your favorite molecule manipulation kit
Contextualizing protein representations using deep learning on protein networks and single-cell data
Clusters protein chains based on CA distance difference
A Python package for extracting and simulating diffuse scattering of X-rays in protein crystals
A Python package to calculate, visualize and analyze correlation maps of proteins.
Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023
FAS - Tool for Feature Architecture Similarity calculation
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