Accurate Calculations of Ligand Binding Free Energies: Chiral Separation with Enantioselective Receptors
Author:
Affiliation:
1. Anterio Consult & Research GmbH, Augustaanlage 26, 68165 Mannheim, Germany
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp0373797
Reference67 articles.
1. TAKING A MEASURE OF CHIRAL RICHES
2. Using shape complementarity as an initial screen in designing ligands for a receptor binding site of known three-dimensional structure
3. Empirical free energy calculations of ligand-protein crystallographic complexes. I. Knowledge-based ligand-protein interaction potentials applied to the prediction of human immunodeficiency virus 1 protease binding affinity
4. The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure
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