Continuum electrostatics and electrohydrodynamics KRISHNAN LAB

Computational modelling of Electrostatics

Electrostatic modelling of charged biomolecules, such as nucleic acids and proteins, is of great importance in many different biological, biophysical and engineering contexts. Continuum models are particularly important as the system size increases, and the problem becomes effectively interactable by explicit methods such molecular dynamics simulations. Our continuum electrostatics work relies on the use of Poisson-Boltzmann (PB) theory, and modifications thereof to model measurements of various kinds. The application of the PB-theory to ETe measurements on nucleic acid molecules is a prime example of the way we bring together an equation-based modelling approach with high-precision measurement to shed light on molecular structure and properties. Deployed in combination, our two-pronged approach has been used to reveal structural information on some classes of biomolecules, e.g., nucleic acids, traditionally accessed using sophisticated and complex instrumentation such as x-ray scattering, crystallography, and nuclear magnetic resonance.