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Updated: Apr 11, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Catalytic Cycle of Multicopper Oxidases Studied by Combined Quantum- and Molecular-Mechanical Free-Energy

Jilai Li1,2, Maryam Farrokhnia1,3, Lubomír Rulíšek4

  • 1†Department of Theoretical Chemistry, Lund University, Chemical Centre, P.O. Box 124, SE-221 00 Lund, Sweden.

The Journal of Physical Chemistry. B
|June 4, 2015
PubMed

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