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dc.contributor.authorStachura, S.
dc.contributor.authorMalajczuk, C.
dc.contributor.authorMancera, Ricardo
dc.date.accessioned2018-08-08T04:41:59Z
dc.date.available2018-08-08T04:41:59Z
dc.date.created2018-08-08T03:50:37Z
dc.date.issued2018
dc.identifier.citationStachura, S. and Malajczuk, C. and Mancera, R. 2018. Molecular dynamics simulations of a DMSO/water mixture using the AMBER force field. Journal of Molecular Modeling. 24 (7): Article number 174.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/69715
dc.identifier.doi10.1007/s00894-018-3720-x
dc.description.abstract

Due to its protective properties of biological samples at low temperatures and under desiccation, dimethyl sulfoxide (DMSO) in aqueous solutions has been studied widely by many experimental approaches and molecular dynamics (MD) simulations. In the case of the latter, AMBER is among the most commonly used force fields for simulations of biomolecular systems; however, the parameters for DMSO published by Fox and Kollman in 1998 have only been tested for pure liquid DMSO. We have conducted an MD simulation study of DMSO in a water mixture and computed several structural and dynamical properties such as of the mean density, self-diffusion coefficient, hydrogen bonding and DMSO and water ordering. The AMBER force field of DMSO is seen to reproduce well most of the experimental properties of DMSO in water, with the mixture displaying strong and specific water ordering, as observed in experiments and multiple other MD simulations with other non-polarizable force fields.

dc.publisherSpringer
dc.titleMolecular dynamics simulations of a DMSO/water mixture using the AMBER force field
dc.typeJournal Article
dcterms.source.volume24
dcterms.source.number7
dcterms.source.issn1610-2940
dcterms.source.titleJournal of Molecular Modeling
curtin.departmentSchool of Pharmacy and Biomedical Sciences
curtin.accessStatusFulltext not available


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