Hybrid Quantum Mechanical/Molecular Mechanics Study of the SN2 Reaction of CH3Cl+OH–in Water

Hongyun Yin; Dunyou Wang; Marat Valiev

doi:10.1021/jp2076808

Hybrid Quantum Mechanical/Molecular Mechanics Study of the SN2 Reaction of CH3Cl+OH–in Water

The Journal of Physical Chemistry A ◽

10.1021/jp2076808 ◽

2011 ◽

Vol 115 (43) ◽

pp. 12047-12052 ◽

Cited By ~ 35

Author(s):

Hongyun Yin ◽

Dunyou Wang ◽

Marat Valiev

Keyword(s):

Molecular Mechanics ◽

Quantum Mechanical ◽

Sn2 Reaction

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Quantum mechanical and molecular mechanics approach with a multilayered-quantum representation study of solvent effects and potentials of mean force for the CH3CH2Cl + ClO− SN2 reaction in aqueous solution

Theoretical Chemistry Accounts ◽

10.1007/s00214-014-1613-3 ◽

2015 ◽

Vol 134 (2) ◽

Cited By ~ 1

Author(s):

Jingxue Zhang ◽

Yulong Xu ◽

Jing Lv ◽

Dunyou Wang

Keyword(s):

Aqueous Solution ◽

Molecular Mechanics ◽

Solvent Effects ◽

Quantum Mechanical ◽

Sn2 Reaction ◽

Potentials Of Mean Force

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A multilayered-representation quantum mechanical/molecular mechanics study of the SN2 reaction of CH3Br + OH− in aqueous solution

The Journal of Chemical Physics ◽

10.1063/1.4766357 ◽

2012 ◽

Vol 137 (18) ◽

pp. 184501 ◽

Cited By ~ 13

Author(s):

Yulong Xu ◽

Tingting Wang ◽

Dunyou Wang

Keyword(s):

Aqueous Solution ◽

Molecular Mechanics ◽

Quantum Mechanical ◽

Sn2 Reaction

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Hybrid Quantum Mechanical and Molecular Mechanics Study of the SN2 Reaction of CCl4 + OH– in Aqueous Solution: The Potential of Mean Force, Reaction Energetics, and Rate Constants

The Journal of Physical Chemistry A ◽

10.1021/jp3005986 ◽

2012 ◽

Vol 116 (9) ◽

pp. 2371-2376 ◽

Cited By ~ 22

Author(s):

Tingting Wang ◽

Hongyun Yin ◽

Dunyou Wang ◽

Marat Valiev

Keyword(s):

Aqueous Solution ◽

Molecular Mechanics ◽

Rate Constants ◽

Potential Of Mean Force ◽

Quantum Mechanical ◽

Sn2 Reaction ◽

Force Reaction

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Comparison of Molecular Mechanics, Semi-Empirical Quantum Mechanical, and Density Functional Theory Methods for Scoring Protein–Ligand Interactions

The Journal of Physical Chemistry B ◽

10.1021/jp402719k ◽

2013 ◽

Vol 117 (27) ◽

pp. 8075-8084 ◽

Cited By ~ 41

Author(s):

Nusret Duygu Yilmazer ◽

Martin Korth

Keyword(s):

Density Functional Theory ◽

Molecular Mechanics ◽

Density Functional ◽

Quantum Mechanical ◽

Functional Theory ◽

Protein Ligand Interactions ◽

Ligand Interactions ◽

Semi Empirical

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Accelerated Computation of Free Energy Profile at Ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semiempirical Reference Potential. 4. Adaptive QM/MM

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.0c01149 ◽

2021 ◽

Author(s):

Jia-Ning Wang ◽

Wei Liu ◽

Pengfei Li ◽

Yan Mo ◽

Wenxin Hu ◽

...

Keyword(s):

Free Energy ◽

Ab Initio ◽

Molecular Mechanics ◽

Quantum Mechanical ◽

Energy Profile ◽

Free Energy Profile ◽

Reference Potential

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Structure, Dynamics, and Hydration Free Energy of Carbon Dioxide in Aqueous Solution: A Quantum Mechanical/Molecular Mechanics Molecular Dynamics Thermodynamic Integration (QM/MM MD TI) Simulation Study

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00557 ◽

2018 ◽

Vol 14 (12) ◽

pp. 6472-6483 ◽

Cited By ~ 4

Author(s):

Niko Prasetyo ◽

Thomas S. Hofer

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Aqueous Solution ◽

Free Energy ◽

Molecular Mechanics ◽

Simulation Study ◽

Thermodynamic Integration ◽

Quantum Mechanical ◽

Hydration Free Energy ◽

Structure Dynamics

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Correction to “Phosphorylation Reaction in cAPK Protein Kinase-Free Energy Quantum Mechanical/Molecular Mechanics Simulations”

The Journal of Physical Chemistry B ◽

10.1021/jp910239g ◽

2010 ◽

Vol 114 (19) ◽

pp. 6763-6763 ◽

Cited By ~ 1

Author(s):

Marat Valiev* ◽

Jie Yang ◽

Joseph A. Adams ◽

Susan S. Taylor ◽

John H. Weare

Keyword(s):

Free Energy ◽

Protein Kinase ◽

Molecular Mechanics ◽

Quantum Mechanical ◽

Phosphorylation Reaction ◽

Energy Quantum

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Study of the SN2 reaction in solution by mixed quantum chemical/molecular mechanics simulations

10.1063/1.47858 ◽

1995 ◽

Author(s):

Marilia T. C. Martins Costa ◽

Claude Millot

Keyword(s):

Molecular Mechanics ◽

Quantum Chemical ◽

Sn2 Reaction ◽

Reaction In Solution

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Accelerated Computation of Free Energy Profile at Ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semiempirical Reference Potential. 3. Gaussian Smoothing on Density-of-States

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.0c00794 ◽

2020 ◽

Vol 16 (11) ◽

pp. 6814-6822

Author(s):

Wenxin Hu ◽

Pengfei Li ◽

Jia-Ning Wang ◽

Yuanfei Xue ◽

Yan Mo ◽

...

Keyword(s):

Free Energy ◽

Ab Initio ◽

Molecular Mechanics ◽

Density Of States ◽

Quantum Mechanical ◽

Energy Profile ◽

Gaussian Smoothing ◽

Free Energy Profile ◽

Reference Potential

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An efficient quantum mechanical/molecular mechanics Monte Carlo simulation of liquid water

Chemical Physics Letters ◽

10.1016/s0009-2614(01)00024-0 ◽

2001 ◽

Vol 335 (1-2) ◽

pp. 127-133 ◽

Cited By ~ 27

Author(s):

Willian R. Rocha ◽

Kaline Coutinho ◽

Wagner B. de Almeida ◽

Sylvio Canuto

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Molecular Mechanics ◽

Liquid Water ◽

Quantum Mechanical

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