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dc.contributor.authorYin, Daxu
dc.date.accessioned2012-04-06T20:11:12Z
dc.date.available2012-04-06T20:11:12Z
dc.date.issued1997
dc.identifier.urihttp://hdl.handle.net/10713/1350
dc.descriptionUniversity of Maryland, Baltimore. Pharmaceutical Sciences. Ph.D. 1997en_US
dc.description.abstractParameter sets for alkane, alkene, aliphatic fluorine and pyridine derivatives were developed for empirical force field calculations. Parameters were designed to be compatible with CHARMM22 all hydrogen parameter sets for proteins, nucleic acids and lipids. A novel methodology for optimizing Lennard-Jones parameters was developed by including ab initio interaction energies and geometries between helium or neon and model compounds as goal data. Membrane permeability of pyridine derivatives were studied by developing a quantitative structure-activity relationship (QSAR). Physicochemical parameters used in QSAR were obtained from empirical force field calculations and quantum mechanics calculations.en_US
dc.language.isoen_USen_US
dc.subjectChemistry, Pharmaceuticalen_US
dc.subjectChemistry, Physicalen_US
dc.subjectPhysics, Molecularen_US
dc.subject.meshCell Membrane Permeabilityen_US
dc.subject.meshQuantitative Structure-Activity Relationshipen_US
dc.titleParametrization for empirical force field calculations and a theoretical study of membrane permeability of pyridine derivativesen_US
dc.typedissertationen_US
dc.contributor.advisorMacKerell, Alexander D., Jr.
dc.identifier.ispublishedYes
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