Joint neutron/molecular dynamics vibrational spectroscopy reveals softening of HIV-1 protease upon binding of a tight inhibitor-Reference-Cited by-同舟云学术

Joint neutron/molecular dynamics vibrational spectroscopy reveals softening of HIV-1 protease upon binding of a tight inhibitor

Published:2022 Issue:6 Volume:24 Page:3586-3597
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Kneller Daniel W.¹^ORCID,Gerlits Oksana²,Daemen Luke L.¹,Pavlova Anna³,Gumbart James C.³^ORCID,Cheng Yongqiang¹,Kovalevsky Andrey¹^ORCID

Affiliation:

1. Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA

2. Department of Natural Sciences, Tennessee Wesleyan University, Athens, TN 37303, USA

3. School of Physics, Georgia Institute of Technology, Atlanta, GA 30332, USA

Abstract

Vibrational dynamics of HIV-1 protease were measured by inelastic neutron scattering and reproduced by MD simulations. Vibrational energy of binding for a tight inhibitor darunavir arises primarily from vibrational softening of low-frequency motions.

Funder

National Institutes of Health

National Science Foundation

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D1CP05487B

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