LLM inference in C/C++

Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates

BoltzGen: Toward Universal Binder Design

Official repository for the Boltz biomolecular interaction models

The Open Free Energy toolkit

Alexandria Chemistry Toolkit

Toward High-Accuracy Open-Source Biomolecular Structure Prediction.

Plugin for folding sequences directly in PyMOL

User friendly and accurate binder design pipeline

Code for ColabDock paper

Making Protein Design accessible to all via Google Colab!

Making Protein folding accessible to all!

Chai-1, SOTA model for biomolecular structure prediction

Google Colaboratory Notebooks for Computational Biochemistry

LABODOCK: A Colab-Based Molecular Docking Tools

An application for configuring and running simulations with OpenMM

High level API for using machine learning models in OpenMM simulations

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

OpenMM plugin to interface with XTB

PDBFixer fixes problems in PDB files

OpenMM is a toolkit for molecular simulation using high performance GPU code.

Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.

Geo-measures Pymol plugin

This code adds custom-made amino acids to the GROMACS forcefield directory.

Cloud-based molecular simulations for everyone

Cloud-based molecular simulations for everyone

Yasara plugins for Gromacs users