(Q53584473)

15 May 2018

title

Hybrid quantum/classical path integral approach for simulation of hydrogen transfer reactions in enzymes. (English)

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author

Sharon Hammes-Schiffer

series ordinal

2

object named as

Sharon Hammes-Schiffer

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Qian Wang

1

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language of work or name

English

0 references

publication date

1 November 2006

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Journal of Chemical Physics

published in

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volume

125

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issue

18

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page(s)

184102

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

cites work

1 reference

How enzymes work: analysis by modern rate theory and computer simulations

21 January 2018

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Canonical Variational Theory for Enzyme Kinetics with the Protein Mean Force and Multidimensional Quantum Mechanical Tunneling Dynamics. Theory and Application to Liver Alcohol Dehydrogenase

21 January 2018

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The incorporation of quantum effects in enzyme kinetics modeling

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Hydride transfer in liver alcohol dehydrogenase: quantum dynamics, kinetic isotope effects, and role of enzyme motion

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Hydrogen tunneling and protein motion in enzyme reactions

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Impact of enzyme motion on activity

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The formulation of quantum statistical mechanics based on the Feynman path centroid density. I. Equilibrium properties

21 January 2018

1 reference

The formulation of quantum statistical mechanics based on the Feynman path centroid density. II. Dynamical properties

21 January 2018

1 reference

Quantum free‐energy calculations: Optimized Fourier path‐integral Monte Carlo computation of coupled vibrational partition functions

21 January 2018

1 reference

Efficient molecular dynamics and hybrid Monte Carlo algorithms for path integrals

21 January 2018

1 reference

Path integrals in the theory of condensed helium

21 January 2018

1 reference

Implementation of the bisection sampling method in path integral simulations

21 January 2018

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Generalized transition state theory in terms of the potential of mean force

21 January 2018

1 reference

THE weighted histogram analysis method for free-energy calculations on biomolecules. I. The method

21 January 2018

1 reference

On the Product of Semi-Groups of Operators

21 January 2018

1 reference

A quantum‐statistical Monte Carlo method; path integrals with boundary conditions

21 January 2018

1 reference

Loop and subdomain movements in the mechanism of Escherichia coli dihydrofolate reductase: crystallographic evidence

21 January 2018

1 reference

Construction and evaluation of the kinetic scheme associated with dihydrofolate reductase from Escherichia coli

21 January 2018

1 reference

Path-integral computation of the low-temperature properties of liquid 4He.

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.2362823

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