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Joint neutron/molecular dynamics vibrational spectroscopy reveals softening of HIV-1 protease upon binding of a tight inhibitor.
Kneller, Daniel W; Gerlits, Oksana; Daemen, Luke L; Pavlova, Anna; Gumbart, James C; Cheng, Yongqiang; Kovalevsky, Andrey.
Affiliation
  • Kneller DW; Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA. kovalevskyay@ornl.gov.
  • Gerlits O; Department of Natural Sciences, Tennessee Wesleyan University, Athens, TN 37303, USA.
  • Daemen LL; Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA. kovalevskyay@ornl.gov.
  • Pavlova A; School of Physics, Georgia Institute of Technology, Atlanta, GA 30332, USA.
  • Gumbart JC; School of Physics, Georgia Institute of Technology, Atlanta, GA 30332, USA.
  • Cheng Y; Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA. kovalevskyay@ornl.gov.
  • Kovalevsky A; Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA. kovalevskyay@ornl.gov.
Phys Chem Chem Phys ; 24(6): 3586-3597, 2022 Feb 09.
Article in En | MEDLINE | ID: mdl-35089990
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Vibration / HIV Protease / HIV-1 / Molecular Dynamics Simulation Language: En Journal: Phys Chem Chem Phys Journal subject: BIOFISICA / QUIMICA Year: 2022 Type: Article Affiliation country: United States
Fulltext
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Vibration / HIV Protease / HIV-1 / Molecular Dynamics Simulation Language: En Journal: Phys Chem Chem Phys Journal subject: BIOFISICA / QUIMICA Year: 2022 Type: Article Affiliation country: United States