• Login
    View Item 
    •   UMB Digital Archive
    • School, Graduate
    • Theses and Dissertations All Schools
    • View Item
    •   UMB Digital Archive
    • School, Graduate
    • Theses and Dissertations All Schools
    • View Item
    JavaScript is disabled for your browser. Some features of this site may not work without it.

    Browse

    All of UMB Digital ArchiveCommunitiesPublication DateAuthorsTitlesSubjectsThis CollectionPublication DateAuthorsTitlesSubjects

    My Account

    LoginRegister

    Statistics

    Display statistics

    Parametrization for empirical force field calculations and a theoretical study of membrane permeability of pyridine derivatives

    • CSV
    • RefMan
    • EndNote
    • BibTex
    • RefWorks
    Find Full text
    Author
    Yin, Daxu
    Advisor
    MacKerell, Alexander D., Jr.
    Date
    1997
    Type
    dissertation
    
    Metadata
    Show full item record
    Abstract
    Parameter sets for alkane, alkene, aliphatic fluorine and pyridine derivatives were developed for empirical force field calculations. Parameters were designed to be compatible with CHARMM22 all hydrogen parameter sets for proteins, nucleic acids and lipids. A novel methodology for optimizing Lennard-Jones parameters was developed by including ab initio interaction energies and geometries between helium or neon and model compounds as goal data. Membrane permeability of pyridine derivatives were studied by developing a quantitative structure-activity relationship (QSAR). Physicochemical parameters used in QSAR were obtained from empirical force field calculations and quantum mechanics calculations.
    Description
    University of Maryland, Baltimore. Pharmaceutical Sciences. Ph.D. 1997
    Keyword
    Chemistry, Pharmaceutical
    Chemistry, Physical
    Physics, Molecular
    Cell Membrane Permeability
    Quantitative Structure-Activity Relationship
    Identifier to cite or link to this item
    http://hdl.handle.net/10713/1350
    Collections
    Theses and Dissertations School of Pharmacy
    Theses and Dissertations All Schools

    entitlement

     
    DSpace software (copyright © 2002 - 2023)  DuraSpace
    Quick Guide | Policies | Contact Us | UMB Health Sciences & Human Services Library
    Open Repository is a service operated by 
    Atmire NV
     

    Export search results

    The export option will allow you to export the current search results of the entered query to a file. Different formats are available for download. To export the items, click on the button corresponding with the preferred download format.

    By default, clicking on the export buttons will result in a download of the allowed maximum amount of items.

    To select a subset of the search results, click "Selective Export" button and make a selection of the items you want to export. The amount of items that can be exported at once is similarly restricted as the full export.

    After making a selection, click one of the export format buttons. The amount of items that will be exported is indicated in the bubble next to export format.