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Representation of Zn(II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short-range contributions. Comparisons with parallel ab initio computations.
Gresh N, Piquemal JP, Krauss M. Gresh N, et al. J Comput Chem. 2005 Aug;26(11):1113-30. doi: 10.1002/jcc.20244. J Comput Chem. 2005. PMID: 15934064
Along with the reformulation of the first-order contributions, a limited recalibration of the second-order contributions was carried out. As in our original formulation (Gresh, J Comput Chem 1995, 16, 856), the Zn(II) parameters for each energy contribution were calibrated …
Along with the reformulation of the first-order contributions, a limited recalibration of the second-order contributions was carried out. As …
Towards a force field based on density fitting.
Piquemal JP, Cisneros GA, Reinhardt P, Gresh N, Darden TA. Piquemal JP, et al. Among authors: gresh n. J Chem Phys. 2006 Mar 14;124(10):104101. doi: 10.1063/1.2173256. J Chem Phys. 2006. PMID: 16542062 Free PMC article.
106 results