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dc.contributor.authorde Waard, H.
dc.contributor.authorAmani, A.
dc.contributor.authorKendrick, John
dc.contributor.authorHinrichs, W.L.J.
dc.contributor.authorFrijlink, H.W.
dc.contributor.authorAnwar, Jamshed
dc.date.accessioned2010-12-21T17:56:00Z
dc.date.available2010-12-21T17:56:00Z
dc.date.issued2009
dc.identifier.citationde Waard, H., Amani, A., Kendrick, J., Hinrichs, W.L.J., Frijlink, H.W. and Anwar, J. (2009). Evaluation and Optimization of a Force Field for Crystalline Forms of Mannitol and Sorbitol. Journal of Physical Chemistry B. Vol. 114, No. , pp. 429-436.en
dc.identifier.urihttp://hdl.handle.net/10454/4625
dc.descriptionNoen
dc.description.abstractTwo force fields, the GROMOS53A5/53A6 (united atom) and the AMBER95 (all atom) parameter sets, coupled with partial atomic charges derived from quantum mechanical calculations were evaluated for their ability to reproduce the known crystalline forms of the polyols mannitol and sorbitol. The force fields were evaluated using molecular dynamics simulations at 10 K (which is akin to potential energy minimization) with the simulation cell lengths and angles free to evolve. Both force fields performed relatively poorly, not being able to simultaneously reproduce all of the crystal structures within a 5% deviation level. The parameter sets were then systematically optimized using sensitivity analysis, and a revised AMBER95 set was found to reproduce the crystal structures with less than 5% deviation from experiment. The stability of the various crystalline forms for each of the parameter sets (original and revised) was then assessed in extended MD simulations at 298 K and 1 bar covering 1 ns simulation time. The AMBER95 parameter sets (original and revised) were found to be effective in reproducing the crystal structures in these more stringent tests. Remarkably, the performance of the original AMBER95 parameter set was found to be slightly better than that of the revised set in these simulations at 298 K. The results of this study suggest that, whenever feasible, one should include molecular simulations at elevated temperatures when optimizing parameters.en
dc.language.isoenen
dc.relation.isreferencedbyhttp://dx.doi.org/10.1021/jp9052665en
dc.subjectForce Fielden
dc.subjectMannitolen
dc.subjectSorbitolen
dc.subjectCrystalline Formsen
dc.titleEvaluation and Optimization of a Force Field for Crystalline Forms of Mannitol and Sorbitolen
dc.status.refereedYesen
dc.typeArticleen
dc.type.versionNo full-text available in the repositoryen


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