BIMOLECULAR ELECTROSTATICS
Long-range electrostatic interactions play crucial role in determining biological properties of macromolecules. However, since realistic biomolecular shapes are very complex, modeling the effects of these interactions is difficult, both from conceptual and computational points of view. We work on developing several models that address the problem. We apply the models to understand biological functions that depend critically on electrostatics.
EXAMPLE PUBLICATIONS:
Andrew T. Fenley, David A. Adams, and Alexey V. Onufriev Charge State of the Globular Histone Core Controls Stability of the Nucleosome. Biophysical Journal, 99 , 1577-1585 (2010).
Andrew T. Fenley, John C. Gordon, and A. Onufriev, An Analytical Approach to Computing Biomolecular Electrostatic Potential, I: Derivation and Analysis. Journal of Chemical Physics, 129, 075101, 2008.
Aguilar B, Anandakrishnan R, Ruscio JZ, Onufriev AV, Statistics and Physical Origins of pK and Ionization State Changes upon Protein-Ligand Binding Biophysical Journal, 98 , 872-880, 2010.