Efficient and accurate calculation of proline cis/trans isomerization free energies from Hamiltonian replica exchange molecular dynamics simulations.

Kienlein, Maximilian; Zacharias, Martin; Reif, Maria M

Kienlein, Maximilian; Zacharias, Martin; Reif, Maria M.

Affiliation

Kienlein M; Center for Functional Protein Assemblies (CPA), Physics Department, Chair of Theoretical Biophysics (T38), Technical University of Munich, Ernst-Otto-Fischer-Str. 8, 85748 Garching, Germany.
Zacharias M; Center for Functional Protein Assemblies (CPA), Physics Department, Chair of Theoretical Biophysics (T38), Technical University of Munich, Ernst-Otto-Fischer-Str. 8, 85748 Garching, Germany.
Reif MM; Center for Functional Protein Assemblies (CPA), Physics Department, Chair of Theoretical Biophysics (T38), Technical University of Munich, Ernst-Otto-Fischer-Str. 8, 85748 Garching, Germany. Electronic address: maria.reif@tum.de.

Structure ; 31(11): 1473-1484.e6, 2023 11 02.

Article in En | MEDLINE | ID: mdl-37657438

Subject(s)

Molecular Dynamics Simulation; Proline; Proline/chemistry; Proteins; Peptides

Key words

conformational change; enhanced sampling; gene-3-protein of phage fd; isomerization free energy; molecular dynamics simulation; proline cis/trans isomerization

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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Proline / Molecular Dynamics Simulation Language: En Journal: Structure Journal subject: BIOLOGIA MOLECULAR / BIOQUIMICA / BIOTECNOLOGIA Year: 2023 Document type: Article Affiliation country: Germany Country of publication: United States

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