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dc.contributor.authorChatterjee, Payal
dc.contributor.authorMacKerell, Alexander D., Jr.
dc.date.accessioned2020-03-11T15:27:21Z
dc.date.available2020-03-11T15:27:21Z
dc.date.issued2020
dc.identifier.urihttp://hdl.handle.net/10713/12196
dc.descriptionPoster presented at the 42nd annual UMB Graduate Research Conference held March 6, 2020, in Baltimore, MD.en_US
dc.description.abstractThe classical Drude oscillator polarizable force field offers an explicit treatment of induced electronic polarization presently not addressed in the commonly used additive force fields. Such an empirical approach leads to an improved and more accurate representation of electrostatic interactions in Molecular Mechanics and Molecular Dynamics (MD) simulations. The Drude Polarizable Force Field presently include topologies and parameters for biomolecules such as proteins, lipids, carbohydrates, and nucleic acids along with a limited set of small molecules. The present research is an effort to expand the existing Drude-oscillator based polarizable force field of CHARMM for general small drug like molecules – Drude General Force Field (DGenFF). A thorough development of such a force field will allow users to use polarizable force fields for drug design and other chemical fields.en_US
dc.language.isoen_USen_US
dc.subjectDrude polarizable force fielden_US
dc.subjectDrude general force field (DGenff)en_US
dc.subjectsmall moleculesen_US
dc.titleDevelopment of the Drude Polarizable Force Field for Small Molecules Drude General Force Field (DGenff)en_US
dc.typePoster/Presentationen_US
dc.identifier.ispublishedNoen_US
refterms.dateFOA2020-03-11T15:27:21Z


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