Ontology highlight
ABSTRACT:
SUBMITTER: Minh DDL
PROVIDER: S-EPMC7263302 | biostudies-literature | 2020 Mar
REPOSITORIES: biostudies-literature
Journal of computational chemistry 20190809 7
Alchemical Grid Dock (AlGDock) is open-source software designed to compute the binding potential of mean force-the binding free energy between a flexible ligand and a rigid receptor-for a small organic ligand and a biological macromolecule. Multiple BPMFs can be used to rigorously compute binding affinities between flexible partners. AlGDock uses replica exchange between thermodynamic states at different temperatures and receptor-ligand interaction strengths. Receptor-ligand interaction energies ...[more]