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Path Integral-Free Energy Perturbation (PI-FEP) Simulations: Kinetic Isotope Effects of Proton/Deuteron Transfer

Jiali Gao1,2, Gavin Shuai Huang2, Amber Simon3

  • 1Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, MN 55455, United States.

Wiley Interdisciplinary Reviews. Computational Molecular Science
|January 5, 2026
PubMed

Keywords:
Kinetic isotope effectsPI-FEPPath integral simulationQM/MMnuclear quantum effectssolvent effects

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