Pinned Repositories
proteinmpnn_ddg
Novel estimator for the change in stability upon point mutation in monomeric and multimeric proteins.
saltnpeppr
Design of Peptide-Guided Protein Degraders with Structure-Agnostic Language Models
espaloma
Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
ProteinMPNN
Code for the ProteinMPNN paper
lightdock
Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm
openff-toolkit
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
openfe
The Open Free Energy toolkit
pdbfixer
PDBFixer fixes problems in PDB files
rdkit
The official sources for the RDKit library
amin-sagar's Repositories
amin-sagar/proteinmpnn_ddg
Novel estimator for the change in stability upon point mutation in monomeric and multimeric proteins.
amin-sagar/saltnpeppr
Design of Peptide-Guided Protein Degraders with Structure-Agnostic Language Models