Quantum-classical simulation methods for hydrogen transfer in enzymes: a case study of dihydrofolate reductase

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Updated: Aug 24, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Sharon Hammes-Schiffer1

  • 1Department of Chemistry, 152 Davey Laboratory, Pennsylvania State University, University Park, Pennsylvania 16802, USA. shs@chem.psu.edu

Current Opinion in Structural Biology
|April 20, 2004
PubMed

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