The Normal-Mode Entropy in the MM/GBSA Method: Effect of System Truncation, Buffer Region, and Dielectric Constant-Reference-Cited by-同舟云学术

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The Normal-Mode Entropy in the MM/GBSA Method: Effect of System Truncation, Buffer Region, and Dielectric Constant

Published:2012-08-02 Issue:8 Volume:52 Page:2079-2088
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Genheden Samuel¹,Kuhn Oliver²,Mikulskis Paulius¹,Hoffmann Daniel²,Ryde Ulf¹

Affiliation:

1. Department of Theoretical Chemistry, Lund University, Chemical Centre, P.O. Box 124, SE-221 00 Lund, Sweden

2. Department of Bioinformatics, Center for Medical Biotechnology, University of Duisburg-Essen, Universitätsstraβe 1-5, 45117 Essen, Germany

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/ci3001919

Reference52 articles.

1. Continuum Solvent Studies of the Stability of DNA, RNA, and Phosphoramidate−DNA Helices

2. Calculating Structures and Free Energies of Complex Molecules: Combining Molecular Mechanics and Continuum Models

3. Towards Predictive Ligand Design With Free-Energy Based Computational Methods?

4. Revisiting Free Energy Calculations: A Theoretical Connection to MM/PBSA and Direct Calculation of the Association Free Energy

5. Evaluating the Molecular Mechanics Poisson−Boltzmann Surface Area Free Energy Method Using a Congeneric Series of Ligands to p38 MAP Kinase

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