The Role of Force Fields and Water Models in Protein Folding and Unfolding Dynamics.

Autor: Fischer AM; Institute for General, Inorganic and Theoretical Chemistry, Center for Molecular Biosciences Innsbruck (CMBI), University of Innsbruck, A-6020 Innsbruck, Austria., Tichy A; Institute for General, Inorganic and Theoretical Chemistry, Center for Molecular Biosciences Innsbruck (CMBI), University of Innsbruck, A-6020 Innsbruck, Austria., Kokot J; Institute for General, Inorganic and Theoretical Chemistry, Center for Molecular Biosciences Innsbruck (CMBI), University of Innsbruck, A-6020 Innsbruck, Austria., Hoerschinger VJ; Institute for General, Inorganic and Theoretical Chemistry, Center for Molecular Biosciences Innsbruck (CMBI), University of Innsbruck, A-6020 Innsbruck, Austria., Wild RF; Institute for General, Inorganic and Theoretical Chemistry, Center for Molecular Biosciences Innsbruck (CMBI), University of Innsbruck, A-6020 Innsbruck, Austria., Riccabona JR; Institute for General, Inorganic and Theoretical Chemistry, Center for Molecular Biosciences Innsbruck (CMBI), University of Innsbruck, A-6020 Innsbruck, Austria., Loeffler JR; Institute for General, Inorganic and Theoretical Chemistry, Center for Molecular Biosciences Innsbruck (CMBI), University of Innsbruck, A-6020 Innsbruck, Austria., Waibl F; Department of Chemistry and Applied Biosciences, ETH Zürich, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland., Quoika PK; Center for Protein Assemblies (CPA), Physics Department, Chair of Theoretical Biophysics, Technical University of Munich, D-80333 Munich, Germany., Gschwandtner P; Research Center HPC, University of Innsbruck, A-6020 Innsbruck, Austria., Forli S; Department of Integrative Structural and Computational Biology, Scripps Research Institute, La Jolla, California 92037, United States., Ward AB; Department of Integrative Structural and Computational Biology, Scripps Research Institute, La Jolla, California 92037, United States., Liedl KR; Institute for General, Inorganic and Theoretical Chemistry, Center for Molecular Biosciences Innsbruck (CMBI), University of Innsbruck, A-6020 Innsbruck, Austria., Zacharias M; Center for Protein Assemblies (CPA), Physics Department, Chair of Theoretical Biophysics, Technical University of Munich, D-80333 Munich, Germany., Fernández-Quintero ML; Institute for General, Inorganic and Theoretical Chemistry, Center for Molecular Biosciences Innsbruck (CMBI), University of Innsbruck, A-6020 Innsbruck, Austria.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2024 Mar 12; Vol. 20 (5), pp. 2321-2333. Date of Electronic Publication: 2024 Feb 19.