Date of Award
4-20-2010
Degree Type
Thesis
Degree Name
Master of Science (MS)
Department
Chemistry
First Advisor
Dr. Donald Hamelberg - Committee Chair
Second Advisor
Dr. Davon Kennedy - Committee Member
Third Advisor
Dr. Stuart Allison - Committee Member
Abstract
Water is the most common solvent for most biological reactions, therefore it is vital that we fully understand water and all its properties. The complex hydrogen bonding network that water forms can influence protein-protein and protein-substrate interactions and can slow protein conformational shifts. Here, I examine an important property of water known as energetic roughness. The network of interactions between individual water molecules affect the energy landscape of proteins by altering the underlying energetic roughness. I have attributed this roughness to the making and breaking of hydrogen bonds as the network of hydrogen bonds constantly adopts new conformations. Through a novel computational approach I have analyzed five prominent water models and have determined their inherent roughness to be between 0.43 and 0.62 kcal/mol.
DOI
https://doi.org/10.57709/1338191
Recommended Citation
Johnson, Quentin Ramon, "An Analysis of Prominent Water Models by Molecular Dynamics Simulations." Thesis, Georgia State University, 2010.
doi: https://doi.org/10.57709/1338191