method-statistics

Cryptic binding pocket discovery from conformational ensembles. Open-source, reproducible, size-robust benchmarks against fpocket, PocketMiner and CryptoBench.

IQ-TREE software version 2: phylogenetics by maximum likelihood

A pocket volume analyzer for use in protein modeling.

A Python Package for Protein Dynamics Analysis

Python implementation of the multistate Bennett acceptance ratio (MBAR)

Experiments with expanded ensembles to explore chemical space

Protein and nucleic acid validation service

macromolecular crystallography library and utilities

bedtools - the swiss army knife for genome arithmetic

Solvation Structure and Thermodynamic Mapping

Identification of Protein-Ligand Binding Sites using dipolar EPR data

Powerful, efficient particle trajectory analysis in scientific Python.

The Open Free Energy toolkit

Dynamic pharmacophore modeling of molecular interactions

A comprehensive library for computational molecular biology

The Ensembl Variant Effect Predictor predicts the functional effects of genomic variants

Python interface of cpptraj

Computational Crystallography Toolbox

Biomolecular simulation trajectory/data analysis.

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.