DOI: 10.1002/prot.1049. Molecular dynamics studies on HIV‐1 protease: Drug resistance and folding pathways

Molecular dynamics studies on HIV‐1 protease: Drug resistance and folding pathways

10.1002/prot.1049

Crossref journal-article

Wiley

Proteins: Structure, Function, and Bioinformatics (311)

Abstract

AbstractDrug resistance to HIV‐1 protease involves the accumulation of multiple mutations in the protein. We investigate the role of these mutations by using molecular dynamics simulations that exploit the influence of the native‐state topology in the folding process. Our calculations show that sites contributing to phenotypic resistance of FDA‐approved drugs are among the most sensitive positions for the stability of partially folded states and should play a relevant role in the folding process. Furthermore, associations between amino acid sites mutating under drug treatment are shown to be statistically correlated. The striking correlation between clinical data and our calculations suggest a novel approach to the design of drugs tailored to bind regions crucial not only for protein function, but for folding as well. Proteins 2001;43:365–372. © 2001 Wiley‐Liss, Inc.

Bibliography

Cecconi, F., Micheletti, C., Carloni, P., & Maritan, A. (2001). Molecular dynamics studies on HIVâ1 protease: Drug resistance and folding pathways. Proteins: Structure, Function, and Bioinformatics, 43(4), 365â372. Portico.

Authors 4

Fabio Cecconi (first)
Cristian Micheletti (additional)
Paolo Carloni (additional)
Amos Maritan (additional)

References 36 Referenced 33

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Dates

Type	When
Created	20 years, 10 months ago (Oct. 28, 2004, 11:35 p.m.)
Deposited	1 year, 11 months ago (Sept. 28, 2023, 5:36 p.m.)
Indexed	1 year ago (Aug. 12, 2024, 7:14 a.m.)
Issued	24 years, 4 months ago (April 26, 2001)
Published	24 years, 4 months ago (April 26, 2001)
Published Online	24 years, 4 months ago (April 26, 2001)
Published Print	24 years, 3 months ago (June 1, 2001)

Funders 0

None

BibTeX

@article{Cecconi_2001, title={Molecular dynamics studies on HIV‐1 protease: Drug resistance and folding pathways}, volume={43}, ISSN={1097-0134}, url={http://dx.doi.org/10.1002/prot.1049}, DOI={10.1002/prot.1049}, number={4}, journal={Proteins: Structure, Function, and Bioinformatics}, publisher={Wiley}, author={Cecconi, Fabio and Micheletti, Cristian and Carloni, Paolo and Maritan, Amos}, year={2001}, month=apr, pages={365–372} }

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