Official repository for the Boltz biomolecular interaction models

List of papers about Proteins Design using Deep Learning

Inference code for scalable emulation of protein equilibrium ensembles with generative deep learning

Automatic Martini force field generator for small organic molecules (up to 25 heavy atoms), Martini 3 compatible

Alchemical mutation scoring map

Martini3-IDP force field

The Open Free Energy toolkit

PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods

Python - 100天从新手到大师

Tools for assessing convergence of Molecular Dynamics simulations by error analysis of calculated ensemble averages and free energies

Map atomistic trajectories to CG Martini level fast and compute interactions

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

Martini 3 small molecule database

Describe and apply transformation on molecular structures and topologies

Conversion of coarsegrain to atomistic (complete rewrite of the original CG2AT)

INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems

Membrane protein orientation using a genetic algorithm and knowledge-based statistical potential [bioinformatics]

Environ. Sci. Technol. 2021, 55, 9958−9967