Enhancing Protein-Ligand Binding Affinity Predictions Using Neural Network Potentials.

ABSTRACT: This letter gives results on improving protein-ligand binding affinity predictions based on molecular dynamics simulations using machine learning potentials with a hybrid neural network potential and molecular mechanics methodology (NNP/MM). We compute relative binding free energies with the Alchemical Transfer Method and validate its performance against established benchmarks and find significant enhancements compared with conventional MM force fields like GAFF2.

SUBMITTER: Sabanes Zariquiey F 

PROVIDER: S-EPMC11214867 | biostudies-literature | 2024 Mar

REPOSITORIES: biostudies-literature