Dr. Krishna Pal Singh

Molecular dynamics (MD) computational models, Computational theoretical chemistry, Ab initio quantum mechanics and Molecular mechanics (QM/MM).

Research interest

Developing Molecular dynamics (MD) computationally efficient models to analyzing the physical movements of atoms and molecules that help in understanding the relationship between structure, conformation, and functional changes in biological systems or dynamic "evolution" of the system.

In our work, I used techniques of computational theoretical chemistry to numerically model the properties of biopolymers and solutions to determine the complex atomic-scale physics which determine macro-scale behavior of crystals.