Optimization of parameters of nonbonded interactions in a spectroscopically determined force field
dc.contributor.author | Palmo, K. | en_US |
dc.contributor.author | Pietila, L. -O. | en_US |
dc.contributor.author | Krimm, Samuel | en_US |
dc.date.accessioned | 2006-04-10T15:51:17Z | |
dc.date.available | 2006-04-10T15:51:17Z | |
dc.date.issued | 1993-03 | en_US |
dc.identifier.citation | Palmo, K., Pietila, L. -O., Krimm, S. (1993/03)."Optimization of parameters of nonbonded interactions in a spectroscopically determined force field." Computers & Chemistry 17(1): 67-72. <http://hdl.handle.net/2027.42/30924> | en_US |
dc.identifier.uri | http://www.sciencedirect.com/science/article/B6TFV-44PXMB6-3M/2/6a511fcc28c4b0bda7d312afc5ecbbb6 | en_US |
dc.identifier.uri | https://hdl.handle.net/2027.42/30924 | |
dc.description.abstract | A procedure is given by which parameters of nonbonded interactions in a molecular mechanics energy function can be optimized for maximum compatibility with ab initio force fields and structures. The method is based on a previously derived transformation of ab initio valence parameters to the molecular mechanics formalism. Explicit analytical expressions for the derivatives of the molecular mechanics force constants and reference geometry parameters with respect to the parameters of the nonbonded interactions are derived. The form of the goodness-of-fit function is discussed. A first application to a set of alanine dipeptides is described. | en_US |
dc.format.extent | 623775 bytes | |
dc.format.extent | 3118 bytes | |
dc.format.mimetype | application/pdf | |
dc.format.mimetype | text/plain | |
dc.language.iso | en_US | |
dc.publisher | Elsevier | en_US |
dc.title | Optimization of parameters of nonbonded interactions in a spectroscopically determined force field | en_US |
dc.type | Article | en_US |
dc.rights.robots | IndexNoFollow | en_US |
dc.subject.hlbsecondlevel | Materials Science and Engineering | en_US |
dc.subject.hlbsecondlevel | Chemistry | en_US |
dc.subject.hlbsecondlevel | Chemical Engineering | en_US |
dc.subject.hlbtoplevel | Science | en_US |
dc.subject.hlbtoplevel | Engineering | en_US |
dc.description.peerreviewed | Peer Reviewed | en_US |
dc.contributor.affiliationum | Biophysics Research Division and Department of Physics, University of Michigan, Ann Arbor, MI 48109, U.S.A. | en_US |
dc.contributor.affiliationum | Biophysics Research Division and Department of Physics, University of Michigan, Ann Arbor, MI 48109, U.S.A. | en_US |
dc.contributor.affiliationum | Biophysics Research Division and Department of Physics, University of Michigan, Ann Arbor, MI 48109, U.S.A. | en_US |
dc.description.bitstreamurl | http://deepblue.lib.umich.edu/bitstream/2027.42/30924/1/0000594.pdf | en_US |
dc.identifier.doi | http://dx.doi.org/10.1016/0097-8485(93)80030-H | en_US |
dc.identifier.source | Computers & Chemistry | en_US |
dc.owningcollname | Interdisciplinary and Peer-Reviewed |
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