B. Montgomery Pettitt

   

Hugh Roy and Lille Cranz Cullen Distinguished Professor of Chemistry,
Professor of Physics, Computer Science, Biology and Biochemistry.
Director of the Institute for Molecular Design.

pettitt@uh.edu
(713) 743-3263

Class Notes.

Collaborators.

Education

Program Affiliations

Honors, Fellowships, etc.

General Research Interests:

1) Effects of anisotropic environments on DNA and Proteins: Tethering biomolecules to surfaces characterizes a wide variety of biotechnological devices. However the effects of electric fields, salt and solvent gradients and density waves near surfaces has a profound effect on conformation and binding. Both theoretical and simulation methods are being developed to address these problems.
2) Theory and computational methods to investigate solution systems with couplings and correlations at many disparate length and time scales: There are many problems for which atomic correlations do not provide a direct link to macroscopic properties. Connecting meso scale averaging procedures to the atomic and macro levels via multiscale methods is important for biological/materials applications.
3) Fundamental structure and dynamics of the liquid state: Most difficult is the question of ions in aqueous solution and biomolecular solutions. Given correlations and statistical thermodynamics relations to experimental observables the effects ions and osmolytes have on biomacromolecules in solution should then be derivable. At the technical level we are working on new diagramatic expansion techniques, activity models and new simulation algorithms.
4) Computational theory of exotic statistical ensembles and sampling methods: In particular the use of open systems to calculate phase related behavior requires sampling tricks. Application to systems at constant activity to explore phase transitions in saline solution and protein folding in multicomponent systems is of interest.

• Chemical Physics / Physical Chemistry
• Biochemistry
• Computer Science

D N A projects

Protein Projects.

Triplex Project in salt water. The water is translucent, with ions (Na-purple, Cl-green) in full VDW rendering and the Triplex in licorice representation.

The Myoglobin Project