Theory & Computer Simulation to understand biology at the molecular level

Immerse yourself in the captivating world of molecular biology within our cutting-edge laboratory, where the fusion of Theory and computer Simulation drives groundbreaking research. Here, we unravel the enigmatic molecular mysteries, seamlessly bridging the realms of theory and reality through the power of virtual laboratories. With state-of-the-art simulations, we boldly traverse the concealed territories of cells and genes, bestowing unparalleled insights into the fundamental building blocks of life. In this digital era, our laboratory stands as an exhilarating gateway, unlocking the molecular wonders of biology. Join us on an exhilarating journey where science and innovation harmonize, pushing the boundaries of knowledge to new horizons.

Recent Research

  • Molecular Mechanism of Calcium Signalling and Engineering Proteins to Control Signal Transduction: Toward Understanding Calcium Signalling Pathways.

  • DNA-ION Interaction.


Recent Publication

  • Theoretical insights into the binding interaction of Nirmatrelvir with SARS-CoV-2 Mpro mutants (C145A and C145S): MD simulations and binding free-energy calculation to understand drug resistance.

  • Nested Monte Carlo simulation of ionic systems with the primitive model using Debye-Hückel (DH) potential as an importance function and optimizing the DH potential with Kullback-Leibler divergence minimization.