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Bała, P., Grochowski, P., Lesyng, B., McCammon, J. A. (1996) Quantum-Classical Molecular Dynamics Simulations of Proton Transfer Processes in Molecular Complexes and in Enzymes. The Journal of Physical Chemistry, 100 (7). 2535-2545 doi:10.1021/jp952642s

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Reference TypeJournal (article/letter/editorial)
TitleQuantum-Classical Molecular Dynamics Simulations of Proton Transfer Processes in Molecular Complexes and in Enzymes
JournalThe Journal of Physical Chemistry
AuthorsBała, P.Author
Grochowski, P.Author
Lesyng, B.Author
McCammon, J. A.Author
Year1996 (January)Volume100
Issue7
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/jp952642sSearch in ResearchGate
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Mindat Ref. ID8045312Long-form Identifiermindat:1:5:8045312:9
GUID0
Full ReferenceBała, P., Grochowski, P., Lesyng, B., McCammon, J. A. (1996) Quantum-Classical Molecular Dynamics Simulations of Proton Transfer Processes in Molecular Complexes and in Enzymes. The Journal of Physical Chemistry, 100 (7). 2535-2545 doi:10.1021/jp952642s
Plain TextBała, P., Grochowski, P., Lesyng, B., McCammon, J. A. (1996) Quantum-Classical Molecular Dynamics Simulations of Proton Transfer Processes in Molecular Complexes and in Enzymes. The Journal of Physical Chemistry, 100 (7). 2535-2545 doi:10.1021/jp952642s
In(1996, January) The Journal of Physical Chemistry Vol. 100 (7) American Chemical Society (ACS)

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Bala, P., Lesyng, B., McCammon, J.A. (1994) Applications of quantum-classical and quantum-stochastic molecular dynamics simulations for proton transfer processes. Chemical Physics, 180. 271-285 doi:10.1016/0301-0104(93)e0415-r
Grochowski, P., Lesyng, B. (2003) Extended Hellmann–Feynman forces, canonical representations, and exponential propagators in the mixed quantum-classical molecular dynamics. The Journal of Chemical Physics, 119 (22). 11541-11555 doi:10.1063/1.1624062
Bala, P., Lesyng, B., McCammon, J.A. (1994) Extended Hellmann-Feynman theorem for non-stationary states and its application in quantum-classical molecular dynamics simulations. Chemical Physics Letters, 219. 259-266 doi:10.1016/0009-2614(94)87055-1
Ka, Being J., Thompson, Ward H. (2012) Sampling the Proton Transfer Reaction Coordinate in Mixed Quantum-Classical Molecular Dynamics Simulations. The Journal of Physical Chemistry A, 116 (2). 832-838 doi:10.1021/jp206772e
Skinner, J. L., Park, Kisam (2001) Calculating Vibrational Energy Relaxation Rates from Classical Molecular Dynamics Simulations:  Quantum Correction Factors for Processes Involving Vibration−Vibration Energy Transfer†. The Journal of Physical Chemistry B, 105 (28). 6716-6721 doi:10.1021/jp010602k
Duster, Adam W., Lin, Hai (2017) Restrained Proton Indicator in Combined Quantum-Mechanics/Molecular-Mechanics Dynamics Simulations of Proton Transfer through a Carbon Nanotube. The Journal of Physical Chemistry B, 121 (36). 8585-8592 doi:10.1021/acs.jpcb.7b06657
Walewski, Łukasz, Waluk, Jacek, Lesyng, Bogdan (2010) Car−Parrinello Molecular Dynamics Study of the Intramolecular Vibrational Mode-Sensitive Double Proton-Transfer Mechanisms in Porphycene. The Journal of Physical Chemistry A, 114 (6). 2313-2318 doi:10.1021/jp907754r
Gorecki, J., Kawczyński, A. L. (1996) Molecular Dynamics Simulations of a Thermochemical System in Bistable and Excitable Regimes. The Journal of Physical Chemistry, 100 (50). 19371-19379 doi:10.1021/jp9606772
Balbuena, Perla B., Johnston, Keith P., Rossky, Peter J. (1996) Molecular Dynamics Simulation of Electrolyte Solutions in Ambient and Supercritical Water. 1. Ion Solvation. The Journal of Physical Chemistry, 100 (7). 2706-2715 doi:10.1021/jp952194o
Wolf, Maarten G., Groenhof, Gerrit (2014) Explicit proton transfer in classical molecular dynamics simulations. Journal of Computational Chemistry, 35 (8). 657-671 doi:10.1002/jcc.23536
Nakai, Hiromi, Takemura, Toshiaki, Ono, Junichi, Nishimura, Yoshifumi (2021) Quantum-Mechanical Molecular Dynamics Simulations on Secondary Proton Transfer in Bacteriorhodopsin Using Realistic Models. The Journal of Physical Chemistry B, 125 (39) 10947-10963 doi:10.1021/acs.jpcb.1c06231
 
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