Comparison of the Efficiency of the LIE and MM/GBSA Methods to Calculate Ligand-Binding Energies
Author:
Affiliation:
1. Department of Theoretical Chemistry, Lund University, Chemical Centre, P.O. Box 124, SE-221 00 Lund, Sweden
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/ct200163c
Reference61 articles.
1. Prediction of protein–ligand binding affinity by free energy simulations: assumptions, pitfalls and expectations
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3. Approaches to the Description and Prediction of the Binding Affinity of Small-Molecule Ligands to Macromolecular Receptors
4. Towards Accurate Free Energy Calculations in Ligand Protein-Binding Studies
5. Towards Predictive Ligand Design With Free-Energy Based Computational Methods?
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