MOLECULAR DYNAMICS SIMULATIONS TOWARD ENHANCING MEMBRANE PERMEABILITY AND DYNAMICS
Date
2024
Authors
Contributor
Advisor
Department
Instructor
Depositor
Speaker
Researcher
Consultant
Interviewer
Narrator
Transcriber
Annotator
Journal Title
Journal ISSN
Volume Title
Publisher
Volume
Number/Issue
Starting Page
Ending Page
Alternative Title
Abstract
This dissertation focuses on biophysical simulations, with a particular focus on membranes, permeability calculations and enhancing permeability. Molecular dynamics (MD) simulations are used here for bridging the gap between microscopic atomic details and macroscopic experimental properties, such as the equation of state, phase behavior, and structural order. As a complement to traditional experimental techniques, MD simulations have proven to be an indispensable tool for understanding complex biological processes at the atomic level. However, the limited time scales accessible by current computer hardware necessitate the development of importance sampling techniques to estimate free energy landscapes. These methods have highlighted the growing significance of biomolecular simulations, especially given the challenges of sampling multiple low free-energy states using conventional MD approaches. The ability to quantify free energy changes enables the prediction of molecular tendencies such as aggregation, reactivity, and binding affinity. I show below how MD alone, or MD enhanced with importance sampling methods can shed light on a multitude of biological phenomena.
Description
Keywords
Biophysics, Chemistry, Diffusion, Dynamics, Free-Energy, Modeling, Permeability, Simulation
Citation
Extent
228 pages
Format
Geographic Location
Time Period
Related To
Related To (URI)
Table of Contents
Rights
All UHM dissertations and theses are protected by copyright. They may be viewed from this source for any purpose, but reproduction or distribution in any format is prohibited without written permission from the copyright owner.
Rights Holder
Local Contexts
Collections
Email libraryada-l@lists.hawaii.edu if you need this content in ADA-compliant format.