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Updated: Jul 17, 2025

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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Efficient and accurate calculation of proline cis/trans isomerization free energies from Hamiltonian replica exchange

Maximilian Kienlein1, Martin Zacharias1, Maria M Reif1

  • 1Center for Functional Protein Assemblies (CPA), Physics Department, Chair of Theoretical Biophysics (T38), Technical University of Munich, Ernst-Otto-Fischer-Str. 8, 85748 Garching, Germany.

Structure (London, England : 1993)
|September 1, 2023
PubMed

Keywords:
conformational changeenhanced samplinggene-3-protein of phage fdisomerization free energymolecular dynamics simulationproline cis/trans isomerization

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