The ligand binding mechanism to purine nucleoside phosphorylase elucidated via molecular dynamics and machine learning-Reference-Cited by-同舟云学术

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The ligand binding mechanism to purine nucleoside phosphorylase elucidated via molecular dynamics and machine learning

Published:2015-01-27 Issue:1 Volume:6 Page:
ISSN:2041-1723
Container-title:Nature Communications
language:en
Short-container-title:Nat Commun

Author:

Decherchi Sergio,Berteotti Anna,Bottegoni Giovanni,Rocchia Walter,Cavalli Andrea

Publisher

Springer Science and Business Media LLC

Subject

General Physics and Astronomy,General Biochemistry, Genetics and Molecular Biology,General Chemistry

Link

http://www.nature.com/articles/ncomms7155.pdf

Reference35 articles.

1. Durrant, J. & McCammon, J. A. Molecular dynamics simulations and drug discovery. BMC Biol. 9, 71 (2011).

2. Copeland, R. A., Pompliano, D. L. & Meek, T. D. Drug-target residence time and its implications for lead optimization. Nat. Rev. Drug Discov. 5, 730–739 (2006).

3. Jorgensen, W. L. Foundations of biomolecular modeling. Cell 155, 1199–1202 (2013).

4. Shan, Y. et al. How does a drug molecule find its target binding site? J. Am. Chem. Soc. 133, 9181–9183 (2011).

5. Dror, R. O. et al. Pathway and mechanism of drug binding to G-protein-coupled receptors. Proc. Natl Acad. Sci. USA 108, 13118–13123 (2011).

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