Multibasin Quasi-Harmonic Approach for the Calculation of the Configurational Entropy of Small Molecules in Solution
Author:
Affiliation:
1. Laboratoire d’Ingénierie des Fonctions Moléculaires, UMR7177, Université de Strasbourg, 4 rue Blaise Pascal, Strasbourg 67000, France
Funder
Fondation pour la Recherche M?dicale
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00978
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1. The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
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3. Assessing the performance of the molecular mechanics/Poisson Boltzmann surface area and molecular mechanics/generalized Born surface area methods. II. The accuracy of ranking poses generated from docking
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