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)-Reference-Cited by-同舟云学术

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)

Published:2015-07-27 Issue:25 Volume:36 Page:1859-1873
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Su Pin-Chih¹,Tsai Cheng-Chieh¹,Mehboob Shahila¹,Hevener Kirk E.¹,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

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

http://onlinelibrary.wiley.com/wol1/doi/10.1002/jcc.24011/fullpdf

Reference52 articles.

1. Biowarfare and Bioterrorism

2. World Health Organization 2007

3. Discovery of a Novel and Potent Class of F. tularensis Enoyl-Reductase (FabI) Inhibitors by Molecular Shape and Electrostatic Matching

4. Structural and Enzymatic Analyses Reveal the Binding Mode of a Novel Series of Francisella tularensis Enoyl Reductase (FabI) Inhibitors

5. Slow-Onset Inhibition of the FabI Enoyl Reductase from Francisella tularensis: Residence Time and in Vivo Activity

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