Abstract

The grand challenge of biophysics is to use the fundamental laws of physics to predict howbiological molecules will move and interact. The atomistic HIPPO (Hydrogen-likeIntermolecular Polarizable Potential) force field is meant to address this challenge. It does so bybreaking down the intermolecular potential energy function of biomolecular interactions intophysically meaningful components (electrostatics, polarization, dispersion, and exchangerepulsion)and using this function to drive molecular dynamics simulations. This force field isable to achieve accuracy within 1 kcal/mol for each component when compared with ab initioSymmetry Adapted Perturbation Theory calculations. HIPPO is capable of this accuracy becauseit introduces a model electron density on every atom in the molecular system. Since the model isbuilt on first-principles physics, it is transferable from small model systems to bulk phase. In thefirst test case, the HIPPO force field for water was able to reproduce the experimental density,heat of vaporization and dielectric constant to within 1%. Importantly, HIPPO has been shown tobe only 10% more computationally expensive than the widely-used AMOEBA force field,meaning that more accurate simulations of larger biological molecules are well within reach.

Committee Chair

Jay W. Ponder

Committee Members

Garland Marshall, Gregory Bowman, Anders Carlsson, Li Yang,

Comments

Permanent URL: https://doi.org/10.7936/4ass-zm26

Degree

Doctor of Philosophy (PhD)

Author's Department

Chemistry

Author's School

Graduate School of Arts and Sciences

Document Type

Dissertation

Date of Award

Summer 8-15-2019

Language

English (en)

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