Evaluating thermodynamic integration performance of the new amber molecular dynamics package and assess potential halogen bonds of enoyl-ACP reductase (FabI) benzimidazole inhibitors-Reference-Cited by-同舟云学术

Evaluating thermodynamic integration performance of the new amber molecular dynamics package and assess potential halogen bonds of enoyl-ACP reductase (FabI) benzimidazole inhibitors

Published:2015-12-15 Issue:9 Volume:37 Page:836-847
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Su Pin-Chih¹,Johnson Michael E.¹

Affiliation:

1. Center for Pharmaceutical Biotechnology, College of Pharmacy, University of Illinois at Chicago; Chicago Illinois 60607

Funder

National Institutes of Health Grant

American Heart Association (AHA)

XSEDE Teragrid Grant

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

http://onlinelibrary.wiley.com/wol1/doi/10.1002/jcc.24274/fullpdf

Reference60 articles.

1. Tularemia: current diagnosis and treatment options

2. Comparison of radii sets, entropy, QM methods, and sampling on MM-PBSA, MM-GBSA, and QM/MM-GBSA ligand binding energies ofF. tularensisenoyl-ACP reductase (FabI)

3. Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations

4. 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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