Computational mechanics analysis of the hidden conformational dynamics within a molecular trajectory

  • Larry Godwin

    Student thesis: Master's Thesis › Master of Science (by Research)

    Abstract

    DUE TO COPYRIGHT RESTRICTIONS ONLY AVAILABLE FOR CONSULTATION AT ASTON UNIVERSITY LIBRARY AND INFORMATION SERVICES WITH PRIOR ARRANGEMENT
    Date of AwardOct 2013
    Original languageEnglish
    Awarding Institution
    • Aston University
    SupervisorAmit Chattopadhyay (Supervisor) & Dmitry Nerukh (Supervisor)

    Keywords

    • protein folding
    • peptide dynamics
    • conformational conformational dynamics of protein/peptides
    • molecular dynamic simulation (MD)
    • computational mechanics (CM)
    • causal states
    • metastable states
    • GROMACS
    • verlet algorithm
    • e-machine
    • biomolecular simulation
    • microscopic interactions and trajectories

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