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A combined ab 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
Abstract
We present an approach to couple ab initio quantum mechanical geometry optimiuzations with molecular mechanical optimizations, with the added capability to carry out molecular dynamics simulations of the systems to earch for new local minima. The approach is applied to the aqueous solution CH 3 Cl + Cl− exchange reaction and the gas phase protonation of polyethers.
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Citations
Cited by
te Velde, G., Bickelhaupt, F. M., Baerends, E. J., Fonseca Guerra, C., van Gisbergen, S. J. A., Snijders, J. G., & Ziegler, T. (2001) · Journal of Computational Chemistry · doi:10.1002/jcc.1056 · Cited by 10,152
The Amber biomolecular simulation programs
Case, D. A., Cheatham, T. E., Darden, T., Gohlke, H., Luo, R., Merz, K. M., Onufriev, A., Simmerling, C., Wang, B., & Woods, R. J. (2005) · Journal of Computational Chemistry · doi:10.1002/jcc.20290 · Cited by 9,535
Kühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein, F., Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0007045 · Cited by 4,468
P450 Enzymes: Their Structure, Reactivity, and Selectivity—Modeled by QM/MM Calculations
Shaik, S., Cohen, S., Wang, Y., Chen, H., Kumar, D., & Thiel, W. (2010) · Chemical Reviews · doi:10.1021/cr900121s · Cited by 1,083
Q UANTUM M ECHANICAL M ETHODS FOR E NZYME K INETICS
Gao, J., & Truhlar, D. G. (2002) · Annual Review of Physical Chemistry · doi:10.1146/annurev.physchem.53.091301.150114 · Cited by 733
Metadata
- Authors
- Singh, U. C., & Kollman, P. A.
- Venue
- Journal of Computational Chemistry
- Publisher
- Wiley
- Published
- 1986-12
- Volume
- 7
- Issue
- 6
- Pages
- 718-730
- ISSN
- 0192-8651 (ISSN-L)
- 1096-987X
- OpenAlex
- W2154181301
- Cited by
- 1,112
- References
- 0
- FWCI
- 1.64
- Type
- journal article
- Language
- en
- Open access
- closed
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- The paper
- Singh, U. C., & Kollman, P. A. (1986). A combined ab 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. https://doi.org/10.1002/jcc.540070604
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