JavaScript is disabled for your browser. Some features of this site may not work without it.
  • About K
  • Academics
  • Admission
  • Alumni Relations
  • Giving to K
  • News & Events
  • Student Life
  • HORNET HIVE
  • ATHLETICS
  • SITEMAP
  • WEBMAIL
    • Login
    View Item 
    •   CACHE Homepage
    • Academic Departments, Programs, and SIPs
    • Chemistry
    • Chemistry Senior Individualized Projects
    • View Item
    •   CACHE Homepage
    • Academic Departments, Programs, and SIPs
    • Chemistry
    • Chemistry Senior Individualized Projects
    • View Item

    Identification of Substrate Access Channels in Molecular Dynamics-based Models of Cytochrome P450 Enzymes

    Thumbnail
    View/Open
    Searchable PDF / Kalamazoo College Only (2.101Mb)
    Date
    2015
    Author
    Sun, Shang (Sally)
    Metadata
    Show full item record
    Abstract
    Structure-based computational models of cytochrome P450 enzymes are effective tools to study structure-function relationship of P450s. To understand enzyme-substrate interaction and conformation of active site, channels in both crystal structures and molecular dynamics-based structures were studied for all human drug-metabolizing P450 published in and before 2012. Channels were computed using CAVER 3.0 and classified using the nomenclature developed by Wade and co-workers. Because the goal was to study all channels in 455 structures with various parameters, an automated procedure written in shell script under Linux environment was development to classify tunnel clusters computed by CAVER 3.0. All channels computed with a set of parameters were manually checked to test the script. It was observed that channel opening and closing varied within P450 species and across P450 species. Docking studies with prototypical substrates will be used to rank the structures based on previously published mechanism information.
    URI
    http://hdl.handle.net/10920/29970
    Collections
    • Chemistry Senior Individualized Projects [889]

    Browse

    All of DSpaceCommunities & CollectionsBy Issue DateAuthorsTitlesSubjectsThis CollectionBy Issue DateAuthorsTitlesSubjects

    My Account

    Login

    DSpace software copyright © 2002-2021  DuraSpace
    DSpace Express is a service operated by 
    Atmire NV
    Logo

    Kalamazoo College
    1200 Academy Street
    Kalamazoo Michigan 49006-3295
    USA
    Info 269-337-7000
    Admission 1-800-253-3602

    About K
    Academics
    Admission
    Alumni Relations
    Giving to K
    News & Events
    Student Life
    Sitemap
    Map & Directions
    Contacts
    Directories
    Nondiscrimination Policy
    Consumer Information
    Official disclaimer
    Search this site


    Academic Calendars
    Apply
    Bookstore
    Crisis Response
    Employment
    Library
    Registrar
    DSpace Express is a service operated by 
    Atmire NV