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Simulated Tempering-Enhanced Umbrella Sampling Improves Convergence of Free Energy Calculations of Drug Membrane Permeation.
Sousa, Carla F; Becker, Robert A; Lehr, Claus-Michael; Kalinina, Olga V; Hub, Jochen S.
Afiliación
  • Sousa CF; Drug Bioinformatics Group, Helmholtz Institute for Pharmaceutical Research Saarland (HIPS), Helmholtz Centre for Infection Research (HZI), 66123 Saarbrücken, Germany.
  • Becker RA; Department of Biological Barriers and Drug Delivery, Helmholtz Institute for Pharmaceutical Research Saarland (HIPS), Helmholtz Centre for Infection Research (HZI), 66123 Saarbrücken, Germany.
  • Lehr CM; Theoretical Physics and Center for Biophysics (ZBP), Saarland University, 66123 Saarbrücken, Germany.
  • Kalinina OV; Department of Biological Barriers and Drug Delivery, Helmholtz Institute for Pharmaceutical Research Saarland (HIPS), Helmholtz Centre for Infection Research (HZI), 66123 Saarbrücken, Germany.
  • Hub JS; Department of Pharmacy, Saarland University, 66123 Saarbrücken, Germany.
J Chem Theory Comput ; 19(6): 1898-1907, 2023 Mar 28.
Article en En | MEDLINE | ID: mdl-36853966
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Texto completo: 1 Base de datos: MEDLINE Asunto principal: Metanol / Simulación de Dinámica Molecular Idioma: En Revista: J Chem Theory Comput Año: 2023 Tipo del documento: Article
Texto completo
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Texto completo: 1 Base de datos: MEDLINE Asunto principal: Metanol / Simulación de Dinámica Molecular Idioma: En Revista: J Chem Theory Comput Año: 2023 Tipo del documento: Article