Comparison of Molecular Mechanics, Semi-Empirical Quantum Mechanical, and Density Functional Theory Methods for Scoring Protein–Ligand Interactions
Author:
Affiliation:
1. Institute for Theoretical Chemistry, Ulm University, Albert-Einstein-Allee 11, 89069 Ulm, Germany
Publisher
American Chemical Society (ACS)
Subject
Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp402719k
Reference50 articles.
1. Efficient Drug Lead Discovery and Optimization
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4. Calculation of Protein-Ligand Binding Affinities
5. Recent theoretical and computational advances for modeling protein–ligand binding affinities
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