Hybrid quantum/classical path integral approach for simulation of hydrogen transfer reactions in enzymes

Qian Wang; Sharon Hammes-Schiffer

doi:10.1063/1.2362823

Hybrid quantum/classical path integral approach for simulation of hydrogen transfer reactions in enzymes

The Journal of Chemical Physics ◽

10.1063/1.2362823 ◽

2006 ◽

Vol 125 (18) ◽

pp. 184102 ◽

Cited By ~ 29

Author(s):

Qian Wang ◽

Sharon Hammes-Schiffer

Keyword(s):

Path Integral ◽

Hydrogen Transfer ◽

Transfer Reactions ◽

Integral Approach ◽

Path Integral Approach ◽

Classical Path ◽

Hydrogen Transfer Reactions

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Laser control of intramolecular hydrogen transfer reactions: A real-time path integral approach

The European Physical Journal D ◽

10.1007/pl00021607 ◽

1999 ◽

Vol 6 (1) ◽

pp. 49-55

Author(s):

O. Kühn

Keyword(s):

Real Time ◽

Path Integral ◽

Hydrogen Transfer ◽

Transfer Reactions ◽

Integral Approach ◽

Path Integral Approach ◽

Time Path ◽

Laser Control ◽

Intramolecular Hydrogen ◽

Hydrogen Transfer Reactions

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Laser control of intramolecular hydrogen transfer reactions: A real-time path integral approach

The European Physical Journal D ◽

10.1007/s100530050283 ◽

1999 ◽

Vol 6 (1) ◽

pp. 49 ◽

Cited By ~ 10

Author(s):

O. Kühn

Keyword(s):

Real Time ◽

Path Integral ◽

Hydrogen Transfer ◽

Transfer Reactions ◽

Integral Approach ◽

Path Integral Approach ◽

Time Path ◽

Laser Control ◽

Intramolecular Hydrogen ◽

Hydrogen Transfer Reactions

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Quasi-Classical Path-Integral Approach

Supersymmetric Methods in Quantum and Statistical Physics ◽

10.1007/978-3-642-61194-0_6 ◽

1996 ◽

pp. 67-91

Author(s):

Georg Junker

Keyword(s):

Path Integral ◽

Integral Approach ◽

Path Integral Approach ◽

Classical Path

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Feynman path integral approach for studying intramolecular effects in proton-transfer reactions

The Journal of Physical Chemistry ◽

10.1021/j100178a033 ◽

1991 ◽

Vol 95 (25) ◽

pp. 10425-10431 ◽

Cited By ~ 63

Author(s):

Daohui Li ◽

Gregory A. Voth

Keyword(s):

Proton Transfer ◽

Path Integral ◽

Transfer Reactions ◽

Integral Approach ◽

Feynman Path Integral ◽

Feynman Path ◽

Path Integral Approach ◽

Proton Transfer Reactions

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Characterizing magnetic resonance signal decay due to gaussian diffusion: The path integral approach and a convenient computational method

Concepts in Magnetic Resonance Part A ◽

10.1002/cmr.a.21354 ◽

2015 ◽

Vol 44 (4) ◽

pp. 203-213 ◽

Cited By ~ 5

Author(s):

Evren Özarslan ◽

Carl-Fredrik Westin ◽

Thomas H. Mareci

Keyword(s):

Magnetic Resonance ◽

Path Integral ◽

Computational Method ◽

Integral Approach ◽

Magnetic Resonance Signal ◽

Resonance Signal ◽

Path Integral Approach ◽

Signal Decay

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Elucidation of Aqueous Solvent-Mediated Hydrogen-Transfer Reactions by ab Initio Molecular Dynamics and Nudged Elastic-Band Studies of NaBH4 Hydrolysis

The Journal of Physical Chemistry C ◽

10.1021/jp507872d ◽

2014 ◽

Vol 118 (37) ◽

pp. 21385-21399 ◽

Cited By ~ 31

Author(s):

Ping Li ◽

Graeme Henkelman ◽

John A. Keith ◽

J. Karl Johnson

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Hydrogen Transfer ◽

Transfer Reactions ◽

Ab Initio Molecular Dynamics ◽

Elastic Band ◽

Aqueous Solvent ◽

Hydrogen Transfer Reactions

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Variational path-integral approach to current and efficiency with quantum correction

Physics Letters A ◽

10.1016/s0375-9601(98)00601-x ◽

1998 ◽

Vol 247 (6) ◽

pp. 380-384 ◽

Cited By ~ 2

Author(s):

Jing-Dong Bao

Keyword(s):

Path Integral ◽

Quantum Correction ◽

Integral Approach ◽

Path Integral Approach

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ChemInform Abstract: Hydrogen Transfer Reactions. Part 8. Heterogeneous Catalysis of Hydrogen Transfer by Metal Oxides.

Chemischer Informationsdienst ◽

10.1002/chin.198629080 ◽

1986 ◽

Vol 17 (29) ◽

Author(s):

A. HEESING ◽

H.-J. LAUE

Keyword(s):

Heterogeneous Catalysis ◽

Metal Oxides ◽

Hydrogen Transfer ◽

Transfer Reactions ◽

Hydrogen Transfer Reactions

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Behavior of Bianchi type I spacetime by path integral approach in LQC

Physical Review D ◽

10.1103/physrevd.85.124002 ◽

2012 ◽

Vol 85 (12) ◽

Cited By ~ 8

Author(s):

Kazuya Fujio ◽

Toshifumi Futamase

Keyword(s):

Path Integral ◽

Bianchi Type ◽

Integral Approach ◽

Type I ◽

Bianchi Type I ◽

Path Integral Approach

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Hybrid approach for including electronic and nuclear quantum effects in molecular dynamics simulations of hydrogen transfer reactions in enzymes

The Journal of Chemical Physics ◽

10.1063/1.1356441 ◽

2001 ◽

Vol 114 (15) ◽

pp. 6925-6936 ◽

Cited By ~ 81

Author(s):

Salomon R. Billeter ◽

Simon P. Webb ◽

Tzvetelin Iordanov ◽

Pratul K. Agarwal ◽

Sharon Hammes-Schiffer

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Hydrogen Transfer ◽

Hybrid Approach ◽

Quantum Effects ◽

Transfer Reactions ◽

Dynamics Simulations ◽

Nuclear Quantum Effects ◽

Hydrogen Transfer Reactions

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