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Updated: Jun 28, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Kinetic View of Enzyme Catalysis from Enhanced Sampling QM/MM Simulations

Dhiman Ray1, Sudip Das1, Umberto Raucci1

  • 1Atomistic Simulations, Italian Institute of Technology, Via Enrico Melen 83, Genova GE 16152, Italy.

Journal of Chemical Information and Modeling
|April 12, 2024
PubMed

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