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Orthogonal Space Tempering Scheme and Its Application to Complex Biomolecular Processes

Title: The Orthogonal Space Tempering Scheme and Its Application to Complex Biomolecular Processes.
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Name(s): Harris, William T. (William Thomas), author
Yang, Wei, professor directing dissertation
Rikvold, Per Arne, university representative
Knappenberger, Kenneth L., committee member
Steinbock, Oliver, committee member
Florida State University, degree granting institution
College of Arts and Sciences, degree granting college
Department of Chemistry and Biochemistry, degree granting department
Type of Resource: text
Genre: Text
Issuance: monographic
Date Issued: 2015
Publisher: Florida State University
Place of Publication: Tallahassee, Florida
Physical Form: computer
online resource
Extent: 1 online resource (111 pages)
Language(s): English
Abstract/Description: Molecular dynamics (MD) simulations have advanced greatly in the recent decades, but are not without their limitations. This work first details the pitfalls of MD simulations, then presents the details of a new, robust method, orthogonal space tempering (OST) which can achieve accurate and efficient sampling in MD simulations as well as accurate recovery of desired thermodynamic quantities. This method is then applied to understanding the mechanistic details and free energy of passive transmembrane permeation of small molecules through a lipid bilayer, as well as bulky and charged species. Furthermore, the method is applied to the study of the conformational and dynamical properties of a very important human neuropeptide Y homologue, avian pancreatic peptide.
Identifier: FSU_2015fall_Harris_fsu_0071E_12913 (IID)
Submitted Note: A Dissertation submitted to the Department of Chemistry & Biochemistry in partial fulfillment of the Doctor of Philosophy.
Degree Awarded: Fall Semester 2015.
Date of Defense: November 12, 2015.
Bibliography Note: Includes bibliographical references.
Advisory Committee: Wei Yang, Professor Directing Dissertation; Per-Arne Rikvold, University Representative; Ken Knappenberger, Committee Member; Oliver Steinbock, Committee Member.
Subject(s): Chemistry
Biophysics
Persistent Link to This Record: http://purl.flvc.org/fsu/fd/FSU_2015fall_Harris_fsu_0071E_12913
Owner Institution: FSU

Choose the citation style.
Harris, W. T. (W. T. ). (2015). The Orthogonal Space Tempering Scheme and Its Application to Complex Biomolecular Processes. Retrieved from http://purl.flvc.org/fsu/fd/FSU_2015fall_Harris_fsu_0071E_12913