Development and testing of new force fields for molecular dynamics simulations

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dc.date.accessioned	2015-10-30T10:01:01Z
dc.date.available	2015-10-30T10:01:01Z
dc.date.issued	2013
dc.identifier.uri	http://nur.nu.edu.kz/handle/123456789/634
dc.description.abstract	The 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.language.iso	en	ru_RU
dc.publisher	Nazarbayev University	ru_RU
dc.subject	first research week	ru_RU
dc.subject	molecular dynamics	ru_RU
dc.subject	atomic force fields	ru_RU
dc.title	Development and testing of new force fields for molecular dynamics simulations	ru_RU
dc.type	Abstract	ru_RU