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Field, Martin J., Bash, Paul A., Karplus, Martin (1990) A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations. Journal of Computational Chemistry, 11 (6). 700-733 doi:10.1002/jcc.540110605

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Reference TypeJournal (article/letter/editorial)
TitleA combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations
JournalJournal of Computational Chemistry
AuthorsField, Martin J.Author
Bash, Paul A.Author
Karplus, MartinAuthor
Year1990 (July)Volume11
Issue6
PublisherWiley
DOIdoi:10.1002/jcc.540110605Search in ResearchGate
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Mindat Ref. ID3145578Long-form Identifiermindat:1:5:3145578:5
GUID0
Full ReferenceField, Martin J., Bash, Paul A., Karplus, Martin (1990) A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations. Journal of Computational Chemistry, 11 (6). 700-733 doi:10.1002/jcc.540110605
Plain TextField, Martin J., Bash, Paul A., Karplus, Martin (1990) A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations. Journal of Computational Chemistry, 11 (6). 700-733 doi:10.1002/jcc.540110605
In(1990, July) Journal of Computational Chemistry Vol. 11 (6) Wiley

See Also

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Bash, Paul A., Field, Martin J., Karplus, Martin (1987) Free energy perturbation method for chemical reactions in the condensed phase: a dynamic approach based on a combined quantum and molecular mechanics potential. Journal Of The American Chemical Society, 109 (26) 8092-8094 doi:10.1021/ja00260a028
Liu, Haiyan, Shi, Yunyu (1994) Combined molecular mechanical and quantum mechanical potential study of a nucleophilic addition reaction in solution. Journal of Computational Chemistry, 15 (11). 1311-1318 doi:10.1002/jcc.540151112
Xiong, Ying, Lu, Hai-Ting, Zhan, Chang-Guo (2008) Dynamic structures of phosphodiesterase-5 active site by combined molecular dynamics simulations and hybrid quantum mechanical/molecular mechanical calculations. Journal of Computational Chemistry, 29 (8). 1259-1267 doi:10.1002/jcc.20888
Field, Martin J., Albe, Marc, Bret, C�line, Proust-De Martin, Flavien, Thomas, Aline (2000) The dynamo library for molecular simulations using hybrid quantum mechanical and molecular mechanical potentials. Journal of Computational Chemistry, 21 (12). 1088-1100 doi:10.1002/1096-987x(200009)21:12<1088::aid-jcc5>3.0.co;2-8
FIELD, MARTIN (1997) Hybrid quantum mechanical/molecular mechanical fluctuating charge models for condensed phase simulations. Molecular Physics, 91. 835-845 doi:10.1080/00268979709482774
Cacelli, Ivo, Lami, Carlo Federico, Prampolini, Giacomo (2009) Force-field modeling through quantum mechanical calculations: Molecular dynamics simulations of a nematogenic molecule in its condensed phases. Journal of Computational Chemistry, 30 (3). 366-378 doi:10.1002/jcc.21062
Saunders, Martin (2004) Stochastic search for isomers on a quantum mechanical surface. Journal of Computational Chemistry, 25 (5). 621-626 doi:10.1002/jcc.10407
Singh, U. Chandra, Kollman, Peter A. (1986) A combinedab initio quantum mechanical and molecular mechanical method for carrying out simulations on complex molecular systems: Applications to the CH3Cl + Cl? exchange reaction and gas phase protonation of polyethers. Journal of Computational Chemistry, 7 (6). 718-730 doi:10.1002/jcc.540070604
Bash, PaulA., Field, MartinJ., Karplus, Martin (1988) A quantum molecular dynamic free energy perturbation method applied to chemical reactions in the condensed phase. Journal of Molecular Graphics, 6 (4). 219pp. doi:10.1016/s0263-7855(98)80029-5
Karplus, Martin, Petsko, Gregory A. (1990) Molecular dynamics simulations in biology. Nature, 347 (6294). 631-639 doi:10.1038/347631a0
Estiu, Guillermina, Suárez, Dimas, Merz, Kenneth M. (2006) Quantum mechanical and molecular dynamics simulations of ureases and Zn β-lactamases. Journal of Computational Chemistry, 27 (12). 1240-1262 doi:10.1002/jcc.20411
 
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