B. Montgomery Pettitt., Ph.D.
The research in my laboratory involves work in the areas of: (1) Chemical Physics/Physical Chemistry (2) Biochemistry and (3) Computer Science. In particular, I am interested in
Forces and structures governing thermodynamics and kinetics in liquid solutions especially aqueous systems. Most difficult is the question of how multicomposnent systems including cosolvents and ions affect the structure of proteins and nucleic acids in solution. Given correlations and statistical thermodynamics the relations to experimental observables on the effects ions and osmolytes have on biomacromolecules in solution should then be understandable. At the technical level we are working on activity models, diagramatic expansion
Effects of anisotropic environments on DNA and Proteins: Tethering biomolecules to surfaces characterizes a wide variety of biotechnological devices including microarrays, nano beads, next generation sequencing etc. However the effects of electric fields, 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.
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 proceduresto the atomic and macro levels via multiscale methods is important for biological/materials applications.
Computational theory of exotic statistical ensembles and sampling methods. In particular the use of chemical potential 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.
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.