Zeolites to peptides: Statistical mechanics methods for structure solution and property evaluation

Methods in statistical mechanics are used to study structure and properties of zeolites and peptides. A Monte Carlo method is applied to solve structure of a newly synthesized zeolite. Understanding the structure of a zeolite could lead to optimization of chemical processes it is involved in. Dielectric constant and elastic modulus are calculated using a molecular dynamics method for a pure silica zeolite with and without the structure directing agent used in its synthesis. These properties are of interest due to the potential use of this zeolite as low dielectric constant material in manufacturing integrated circuits. Results of four methods probing energy landscapes in peptides are compared for four cyclic peptides. Their ability to equilibrate structural properties and their relative speeds are important in their ability to simulate complex structures. A docking study is carried out to probe interactions between two proteins, Cripto and Snail, and E-cadherin promoter. The study supports experimental evidence that Cripto is involved in expression of E-cadherin through a promoter priming mechanism. Finally, the use of computational models in the design of better vaccines is illustrated through an example of Influenza.

Name thesis:degree_name

Doctor of Philosophy

Level thesis:degree_level

Doctoral

Discipline thesis:degree_discipline

Engineering

Grantor

Rice University

Year dc:date.issued

2009

Author dc:creator

• Pophale, Ramdas S.

Advisor dc:contributor.advisor

• Deem, Michael W.

• Engineering
• Materials science

Statement dc:rights

• Copyright is held by the author, unless otherwise indicated. Permission to reuse, publish, or reproduce the work beyond the bounds of fair use or other exemptions to copyright law must be obtained from the copyright holder.

Language dc:language.iso

eng

Handle dc:identifier.uri

https://hdl.handle.net/1911/61827

OAI identifier oai:identifier

oai:repository.rice.edu:1911/61827