Development and testing of new force fields for molecular dynamics simulations

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dc.date.accessioned2015-10-30T10:01:01Z
dc.date.available2015-10-30T10:01:01Z
dc.date.issued2013
dc.description.abstractThe objective of this research is to develop and test new polarizable atomic force fields (FFs) for “in-vacuum” and “in-water” non-bonded interactions based on AMBER ff99SB-ILDN force fields, improved by inclusion of new terms. FFs parameter optimization will be done using our set of molecular crystals with crystallographic data from the Cambridge Structural Database and sublimation/solvation thermodynamics characteristics from various sources.ru_RU
dc.identifier.urihttp://nur.nu.edu.kz/handle/123456789/634
dc.language.isoenru_RU
dc.publisherNazarbayev Universityru_RU
dc.subjectfirst research weekru_RU
dc.subjectmolecular dynamicsru_RU
dc.subjectatomic force fieldsru_RU
dc.titleDevelopment and testing of new force fields for molecular dynamics simulationsru_RU
dc.typeAbstractru_RU

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