Quantum Tunneling in Testosterone 6β-Hydroxylation by Cytochrome P450: Reaction Dynamics Calculations Employing Multiconfiguration Molecular−Mechanical Potential Energy Surfaces†

Yan Zhang; Hai Lin

doi:10.1021/jp901850c

Quantum Tunneling in Testosterone 6β-Hydroxylation by Cytochrome P450: Reaction Dynamics Calculations Employing Multiconfiguration Molecular−Mechanical Potential Energy Surfaces†

The Journal of Physical Chemistry A ◽

10.1021/jp901850c ◽

2009 ◽

Vol 113 (43) ◽

pp. 11501-11508 ◽

Cited By ~ 9

Author(s):

Yan Zhang ◽

Hai Lin

Keyword(s):

Cytochrome P450 ◽

Potential Energy ◽

Quantum Tunneling ◽

Potential Energy Surfaces ◽

Reaction Dynamics ◽

Energy Surfaces

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Reaction Dynamics in Polyatomic Molecular Systems: Some Approaches for Constructing Potential Energy Surfaces and Incorporating Quantum Effects in Classical Trajectory Simulations

Molecular Aspects of Biotechnology: Computational Models and Theories ◽

10.1007/978-94-011-2538-3_9 ◽

1992 ◽

pp. 193-235 ◽

Cited By ~ 2

Author(s):

William H. Miller

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Reaction Dynamics ◽

Quantum Effects ◽

Classical Trajectory ◽

Molecular Systems ◽

Energy Surfaces ◽

Trajectory Simulations

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Exact activation energies and phenomenological description of quantum tunneling for model potential energy surfaces. The F+H2 reaction at low temperature

Chemical Physics ◽

10.1016/j.chemphys.2011.05.016 ◽

2012 ◽

Vol 398 ◽

pp. 186-191 ◽

Cited By ~ 39

Author(s):

V. Aquilanti ◽

K.C. Mundim ◽

S. Cavalli ◽

D. De Fazio ◽

A. Aguilar ◽

...

Keyword(s):

Low Temperature ◽

Potential Energy ◽

Quantum Tunneling ◽

Potential Energy Surfaces ◽

Model Potential ◽

Activation Energies ◽

Phenomenological Description ◽

Energy Surfaces

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Potential energy surfaces for polyatomic reaction dynamics

Chemical Reviews ◽

10.1021/cr00077a011 ◽

1987 ◽

Vol 87 (1) ◽

pp. 217-236 ◽

Cited By ~ 146

Author(s):

Donald G. Truhlar ◽

Rozeanne. Steckler ◽

Mark S. Gordon

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Reaction Dynamics ◽

Energy Surfaces

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A comparative study of the reaction dynamics of several potential energy surfaces for O(3P)+H2 → OH+H. II. Collinear exact quantum and quasiclassical reaction probabilities

The Journal of Chemical Physics ◽

10.1063/1.443394 ◽

1982 ◽

Vol 76 (7) ◽

pp. 3563-3582 ◽

Cited By ~ 41

Author(s):

Ki Tung Lee ◽

Joel M. Bowman ◽

Albert F. Wagner ◽

George C. Schatz

Keyword(s):

Potential Energy ◽

Comparative Study ◽

Potential Energy Surfaces ◽

Reaction Dynamics ◽

Exact Quantum ◽

Energy Surfaces

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Potential energy surfaces and reaction dynamics of polyatomic molecules

10.2172/5926228 ◽

1991 ◽

Author(s):

Yan-Tyng. Chang

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Reaction Dynamics ◽

Polyatomic Molecules ◽

Energy Surfaces

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Quantum Reaction Dynamics Based on a New Generation Density Functional and Neural Network Potential Energy Surfaces

Acta Physico-Chimica Sinica ◽

10.3866/pku.whxb201512011 ◽

2016 ◽

Vol 32 (1) ◽

pp. 119-130 ◽

Cited By ~ 5

Author(s):

Neil-Qiang SU ◽

◽

Jun CHEN ◽

Xin XU ◽

Dong-H. ZHANG ◽

...

Keyword(s):

Neural Network ◽

Potential Energy ◽

Potential Energy Surfaces ◽

Density Functional ◽

Reaction Dynamics ◽

Quantum Reaction ◽

Energy Surfaces ◽

New Generation

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Molecular Potential—Energy Surfaces for Chemical Reaction Dynamics

ChemInform ◽

10.1002/chin.200319289 ◽

2003 ◽

Vol 34 (19) ◽

Author(s):

Michael A. Collins

Keyword(s):

Potential Energy ◽

Chemical Reaction ◽

Potential Energy Surfaces ◽

Reaction Dynamics ◽

Molecular Potential ◽

Chemical Reaction Dynamics ◽

Molecular Potential Energy ◽

Energy Surfaces

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Molecular potential-energy surfaces for chemical reaction dynamics

Theoretical Chemistry Accounts ◽

10.1007/s00214-002-0383-5 ◽

2002 ◽

Vol 108 (6) ◽

pp. 313-324 ◽

Cited By ~ 307

Author(s):

Michael A. Collins

Keyword(s):

Potential Energy ◽

Chemical Reaction ◽

Potential Energy Surfaces ◽

Reaction Dynamics ◽

Molecular Potential ◽

Chemical Reaction Dynamics ◽

Molecular Potential Energy ◽

Energy Surfaces

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Global Analytical Potential Energy Surfaces for High-resolution Molecular Spectroscopy and Reaction Dynamics

Handbook of High-resolution Spectroscopy ◽

10.1002/9780470749593.hrs013 ◽

2011 ◽

Cited By ~ 7

Author(s):

Roberto Marquardt ◽

Martin Quack

Keyword(s):

High Resolution ◽

Potential Energy ◽

Potential Energy Surfaces ◽

Molecular Spectroscopy ◽

Reaction Dynamics ◽

Analytical Potential ◽

Energy Surfaces

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Classical Trajectory Studies of Gas Phase Reaction Dynamics and Kinetics Using Ab initio Potential Energy Surfaces

Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules ◽

10.1007/978-94-009-0945-8_22 ◽

1989 ◽

pp. 367-382 ◽

Cited By ~ 10

Author(s):

Richard L. Jaffe ◽

Merle D. Pattengill ◽

David W. Schwenke

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Gas Phase ◽

Potential Energy Surfaces ◽

Reaction Dynamics ◽

Classical Trajectory ◽

Phase Reaction ◽

Gas Phase Reaction ◽

Energy Surfaces

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