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    Development of the Drude Polarizable Force Field for Small Molecules Drude General Force Field (DGenff)

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    Author
    Chatterjee, Payal
    MacKerell, Alexander D., Jr.
    Date
    2020
    Type
    Poster/Presentation
    
    Metadata
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    Abstract
    The 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.
    Description
    Poster presented at the 42nd annual UMB Graduate Research Conference held March 6, 2020, in Baltimore, MD.
    Keyword
    Drude polarizable force field
    Drude general force field (DGenff)
    small molecules
    Identifier to cite or link to this item
    http://hdl.handle.net/10713/12196
    Collections
    Faculty, Student Works & Conferences School of Pharmacy
    Faculty, Student Works Graduate School

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