1991
DOI: 10.1021/j100175a009
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Simulations of quantum mechanical corrections for rate constants of hydride-transfer reactions in enzymes and solutions

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Cited by 188 publications
(208 citation statements)
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“…18,19 From eq 9, the quantum mechanical potential of mean force, defined as a function of the centroid reaction coordinate, z j, can readily be expressed as follows:…”
Section: The Quantized Classical Path (Qcp) Methodmentioning
confidence: 99%
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“…18,19 From eq 9, the quantum mechanical potential of mean force, defined as a function of the centroid reaction coordinate, z j, can readily be expressed as follows:…”
Section: The Quantized Classical Path (Qcp) Methodmentioning
confidence: 99%
“…14,15 The method yielded good results for primary KIEs as it was applied to several hydride transfer reactions, 16 although the authors noted that a major limitation is its complexity, preventing it from extending to quantizing more than one particle. 17 The third technique, which was among the first applications to incorporate nuclear quantum effects in enzyme reactions, is the quantized classical path (QCP) method developed by Hwang et al [18][19][20] The discrete Feynman path integral method 21 has been used in a variety of applications since it offers an efficient and general approach for treating nuclear quantum effects in condensed-phase simulations. 20,[22][23][24][25][26][27][28][29][30][31][32][33][34][35][36] Here, we focus on applications to biomolecular systems.…”
Section: Introductionmentioning
confidence: 99%
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“…An alternative procedure is to carry out classical molecular dynamics simulations first, followed by centroid path integral simulations to determine the quantum effects. Sprik et al 15 explored this idea to estimate quantum effects for an electron in a lattice matrix of hard spheres, whereas Warshel and coworkers [23][24][25][26] employed a quantized classical path (QCP) method in several applications to determine quantum effects along a reaction path. In the QCP method, the classical potential of mean force (PMF) is obtained first, followed by estimating quantum contributions to the free energy of activation.…”
Section: Introductionmentioning
confidence: 99%
“…These include, e.g., approaches based on other quantum transition state theories [18,19] or on the quantized classical path method [5,20,21].…”
Section: Kinetic Isotope Effectsmentioning
confidence: 99%