NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model

Improved antibody structure-based design using inverse folding

A dependency-free cross-platform swiss army knife for PDB files.

Listing of papers about machine learning for proteins.

Making Protein folding accessible to all!

<머신 러닝 교과서: 파이토치 편>의 코드 저장소

Code Repository for Machine Learning with PyTorch and Scikit-Learn

Ankh: Optimized Protein Language Model

clusterize molecular dynamic trajectories (amber, gromacs, charmm, namd, pdb...)

Official git repository for Biopython (originally converted from CVS)

Implementation of the DDPM + IPA (invariant point attention) for protein generation, as outlined in the paper "Protein Structure and Sequence Generation with Equivariant Denoising Diffusion Probabi…

Simple protein-ligand complex simulation with OpenMM

CHARMM and AMBER forcefields for OpenMM (with small molecule support)

Universal Structure Alignment of Monomeric and Complex Structure of Nucleic Acids and Proteins

DockQ is a single continuous quality measure for protein docked models based on the CAPRI evaluation protocol

An open library for the analysis of molecular dynamics trajectories

Generate intrinsically disordered peptide conformations via machine learning

AlphaFold Meets Flow Matching for Generating Protein Ensembles

Statistical models for biomolecular dynamics

Trusted force field files for gromacs

Conda package for installing SCWRL4 (http:https://dunbrack.fccc.edu/scwrl4/)

MMTSB Tool Set

local geometry protein structure refinement via MD

Protein and nucleic acid validation service