Research Area
The main area of research include Computational Biophysics and Chemistry. We use classical molecular dynamics simulation, replica exchange molecular dynamics (REMD), Molecular Mechanics/Poisson Boltzmann Surface Area (MM/PBSA), Molecular Mechanics/Generalized Born Surface Area (MM/GBSA) and Umbrella Sampling technique as a tool in our study .
Current Projects
1. The stability of protein and the role of trimethylamine - N - oxide (TMAO) solutions:
In aqueous urea solution (~8 M), folded states of protein become unstable with respect to more expanded configurations leading to so-called chemical denaturation of proteins. Interestingly, if TMAO (~4 M) is added to the water-urea-protein system, it acts to stabilize the folded state, countering the denaturating effect of urea. The mechanism by which TMAO counters the denaturing effect of urea is also not completely understood. So, it is important to understand the role of TMAO on protein stabilization.
2. The stability of protein and the role of trehalose solutions:
The osmolyte, ''trehalose'' often used in pharmaceutical, food, and biomedical applications to prepare glassy matrices for long-term storage of biological materials. It is also used naturally by several organisms to survive from external stresses (temperature change and/or dehydration and chemical denaturation such as urea). Despite its importance in bioprotection, how does trehalose stabilize proteins and counter the temperature and urea-conferred protein denaturation is one of the unsolved problem in protein science. So it is important to explore the molecular mechanism of stabilization and counteraction of trehalose.