Physical Sciences and Mathematics Commons^™

Theoretical Approaches To The Characterization Of Water, Aqueous Interfaces, And Improved Sampling Of Protein Conformational Changes, Alexis J. Lee

University of New Orleans Theses and Dissertations

Methods to advance the understanding of water and other aqueous systems are devel- oped. This work falls into three areas: The creation of better interaction potentials for water, improved methods for sampling configurational space, and the applications of these methods to understand systems of interest. Charge transfer has been shown by ab initio methods to be important in the water–water and water–ion interactions. A model for treating charge transfer in liquid water and aqueous systems is presented in this manuscript. The model is called Discrete Charge Transfer (DCT) and is based on the commonly-used TIP4P/2005 model, which represents the charge …