ArticleWiley interdisciplinary reviews. Computational molecular science
Path Integral-Free Energy Perturbation (PI-FEP) Simulations: Kinetic Isotope Effects of Proton/Deuteron Transfer Reactions in Aqueous Solution.
Article in Wiley interdisciplinary reviews. Computational molecular science. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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3 citing papers in PubMed.
- Nuclear-Electronic Orbital General Rate Theory: Predicting Hydrogen Kinetic Isotope Effects in the Deep Tunneling Regime.Journal of chemical theory and computation · 2026Article
- Dimerisation of aryl-substituted bicyclobutanes (BCBs): revealing a new mode of 1,3-dipolar background reactivity.Chemical science · 2026Article
- Unveiling the molecular dynamics of a nitrile-containing 5-lipoxygenase-activating protein antagonist in primary macrophages through Raman spectroscopy.Chemical science · 2026Article
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11 authors.
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Abstract
We present a tutorial review of the theoretical background and a step-by-step computational procedure for determining kinetic isotope effects (KIE) of chemical reactions in aqueous solution. The method combines path integral and free energy perturbation (PI-FEP) simulations to directly yield the ratio of the partition functions between different isotopic reactions. This review is the result from a collaborative work in a Computational Chemistry course at the University of Minnesota, where two intramolecular proton transfer reactions were given as classroom exercises. Through this study, we wish to accomplish three main goals: (i) determination of nuclear quantum effects and quantum-mechanical potentials of mean force (QM-PMF), (ii) computation of primary KIE using PI-FEP simulations, and (iii) an understanding of solvent effects on proton transfer reactions in water. Analyses of computational results provide insights into substituent effects on chemical reactivity, solvent effects on reaction rate, nuclear quantum effects on free energy barrier, and kinetic isotope effects on transition state. The theory and computational procedure for determining KIE can be directly used to study chemical reactions in solutions and enzymatic processes with two publicly available software packages (CHARMM and QBICS).
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