(Q34352715)

1 August 2017

title

Proton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum Path Integral Methodology (English)

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1 August 2017

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Jason L Sonnenberg

2

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Thomas E. Cheatham, III

9

object named as

Thomas E Cheatham

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1 August 2017

11

Gregory A Voth

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1 August 2017

10

William H Miller

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1 August 2017

Kim F Wong

1

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1 August 2017

Francesco Paesani

3

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1 August 2017

Takeshi Yamamoto

4

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1 August 2017

Jiří Vaníček

5

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1 August 2017

Wei Zhang

6

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1 August 2017

H Bernhard Schlegel

7

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1 August 2017

David A Case

8

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1 August 2017

language of work or name

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1 September 2010

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Journal of Chemical Theory and Computation

1 August 2017

published in

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1 August 2017

volume

6

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1 August 2017

issue

9

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1 August 2017

page(s)

2566-2580

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Electrostatically Embedded Multiconfiguration Molecular Mechanics Based on the Combined Density Functional and Molecular Mechanical Method.

1 August 2017

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1 reference

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Non-Hermitian Multiconfiguration Molecular Mechanics.

6 July 2018

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Wave-particle duality of C(60) molecules

6 July 2018

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Ten-microsecond molecular dynamics simulation of a fast-folding WW domain

6 July 2018

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Microsecond molecular dynamics simulation shows effect of slow loop dynamics on backbone amide order parameters of proteins

6 July 2018

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Investigating biological systems using first principles Car-Parrinello molecular dynamics simulations

6 July 2018

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Comparison of multiple Amber force fields and development of improved protein backbone parameters

6 July 2018

1 reference

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CHARMM fluctuating charge force field for proteins: II protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model.

6 July 2018

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Development and testing of a general amber force field

6 July 2018

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CHARMM fluctuating charge force field for proteins: I parameterization and application to bulk organic liquid simulations.

6 July 2018

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Carbon tunneling from a single quantum state

6 July 2018

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The role and perspective of ab initio molecular dynamics in the study of biological systems

6 July 2018

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Combining the nuclear-electronic orbital approach with vibronic coupling theory: calculation of the tunneling splitting for malonaldehyde

6 July 2018

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Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface

27 October 2018

1 reference

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Efficient estimators for quantum instanton evaluation of the kinetic isotope effects: application to the intramolecular hydrogen transfer in pentadiene

27 October 2018

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The ground state tunneling splitting and the zero point energy of malonaldehyde: a quantum Monte Carlo determination.

27 October 2018

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An improved nucleic acid parameter set for the GROMOS force field

27 October 2018

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Path integral evaluation of the quantum instanton rate constant for proton transfer in a polar solvent

27 October 2018

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On the efficient path integral evaluation of thermal rate constants within the quantum instanton approximation

27 October 2018

1 reference

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Heavy-atom skeleton quantization and proton tunneling in "intermediate-barrier" hydrogen bonds.

27 October 2018

1 reference

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Empirical Valence-Bond Models for Reactive Potential Energy Surfaces Using Distributed Gaussians

27 October 2018

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12 December 2020

Distributed Gaussian Valence Bond Surface Derived from Ab Initio Calculations

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12 December 2020

Simple and accurate method to evaluate tunneling splitting in polyatomic molecules

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12 December 2020

Superposition State Molecular Dynamics

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12 December 2020

Modifying the OPLS-AA force field to improve hydration free energies for several amino acid side chains using new atomic charges and an off-plane charge model for aromatic residues

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12 December 2020

Unrestricted Coupled Cluster and Brueckner Doubles Variations of W1 Theory

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12 December 2020

Chemistry. Chemical reactions involving quantum tunneling

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12 December 2020

Identifiers

DOI

10.1021/CT900579K

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1 August 2017

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1 August 2017

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