Enhancement of Hydrophobic Interactions and Hydrogen Bond Strength by Cooperativity: Synthesis, Modeling, and Molecular Dynamics Simulations of a Congeneric Series of Thrombin Inhibitors-Reference-Cited by-同舟云学术

Enhancement of Hydrophobic Interactions and Hydrogen Bond Strength by Cooperativity: Synthesis, Modeling, and Molecular Dynamics Simulations of a Congeneric Series of Thrombin Inhibitors

Published:2010-02-11 Issue:5 Volume:53 Page:2126-2135
ISSN:0022-2623
Container-title:Journal of Medicinal Chemistry
language:en
Short-container-title:J. Med. Chem.

Author:

Muley Laveena¹,Baum Bernhard²,Smolinski Michael¹,Freindorf Marek³,Heine Andreas¹,Klebe Gerhard²,Hangauer David G.¹

Affiliation:

1. Department of Chemistry, University at Buffalo, The State University of New York, Buffalo, New York 14260

2. Department of Pharmaceutical Chemistry, Philipps University Marburg, Marbacher Weg 6, 35032 Marburg, Germany

3. The Center for Computational Research, University at Buffalo, The State University of New York, Buffalo, New York 14260

Publisher

American Chemical Society (ACS)

Subject

Drug Discovery,Molecular Medicine

Link

https://pubs.acs.org/doi/pdf/10.1021/jm9016416

Reference21 articles.

1. Designing ligands to bind proteins

2. A Critical Assessment of Docking Programs and Scoring Functions

3. Understanding Binding Affinity: A Combined Isothermal Titration Calorimetry/Molecular Dynamics Study of the Binding of a Series of Hydrophobically Modified Benzamidinium Chloride Inhibitors to Trypsin

4. A Role for Water Molecules in DNA−Ligand Minor Groove Recognition

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