Computational Studies of Darunavir into HIV-1 Protease and DMPC Bilayer: Necessary Conditions for Effective Binding and the Role of the Flaps-Reference-Cited by-同舟云学术

Computational Studies of Darunavir into HIV-1 Protease and DMPC Bilayer: Necessary Conditions for Effective Binding and the Role of the Flaps

Published:2012-05-30 Issue:6 Volume:52 Page:1542-1558
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Leonis Georgios¹,Czyżnikowska Żaneta²,Megariotis Grigorios¹³,Reis Heribert¹,Papadopoulos Manthos G.¹

Affiliation:

1. Institute of Organic and Pharmaceutical Chemistry, National Hellenic Research Foundation, 48 Vas. Constantinou Avenue, Athens 11635, Greece

2. Department of Inorganic Chemistry, Faculty of Pharmacy, Wroclaw Medical University, Szewska 38, PL-50139 Wrocław, Poland

3. Department of Materials Science and Engineering, School of Chemical Engineering, National Technical University of Athens, 9 Heroon Polytechniou, Zografou Campus, Athens 15780, Greece

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/ci300014z

Reference115 articles.

1. HIV-1 protease: mechanism and drug discovery

2. Rapid structural fluctuations of the free HIV protease flaps in solution: Relationship to crystal structures and comparison with predictions of dynamics calculations

3. HIV-1 protease flaps spontaneously open and reclose in molecular dynamics simulations

4. Flexibility and function in HIV-1 protease

5. Structural and Thermodynamic Basis for the Binding of TMC114, a Next-Generation Human Immunodeficiency Virus Type 1 Protease Inhibitor

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