A new set of atomic radii for accurate estimation of solvation free energy by Poisson–Boltzmann solvent model-Reference-Cited by-同舟云学术

A new set of atomic radii for accurate estimation of solvation free energy by Poisson–Boltzmann solvent model

Published:2014-09-15 Issue:29 Volume:35 Page:2132-2139
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Yamagishi Junya¹²,Okimoto Noriaki²,Morimoto Gentaro²,Taiji Makoto¹²

Affiliation:

1. Department of Computational BiologyGraduate School of Frontier Sciences, The University of Tokyo5‐15 KashiwanohaKashiwa Chiba277‐8561 Japan

2. Laboratory for Computational Molecular DesignQuantitative Biology Center (QBiC), RIKEN1‐6‐5 Minatojima‐Minatomachi, Chuo‐kuKobe Hyogo650‐0047 Japan

Funder

JSPS Fellows

“Protein 3000 Project” of the Ministry of Education, Culture, Sports, Science, and Technology of Japan

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.23728

Reference62 articles.

1. A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions

2. Comparison of simple potential functions for simulating liquid water

3. Use of MM-PBSA in Reproducing the Binding Free Energies to HIV-1 RT of TIBO Derivatives and Predicting the Binding Mode to HIV-1 RT of Efavirenz by Docking and MM-PBSA

4. Prediction of loop geometries using a generalized born model of solvation effects

5. Validation and Use of the MM-PBSA Approach for Drug Discovery

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