Enhancing Protein-Ligand Binding Affinity Predictions using Neural Network Potentials.
ArXiv
; 2024 Feb 14.
Article
in En
| MEDLINE
| ID: mdl-38351937
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 (RBFE) with the Alchemical Transfer Method (ATM) and validate its performance against established benchmarks and find significant enhancements compared to conventional MM force fields like GAFF2.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Type of study:
Prognostic_studies
/
Risk_factors_studies
Language:
En
Journal:
ArXiv
Year:
2024
Document type:
Article
Country of publication:
Estados Unidos