Professional summary: My research interests are in computational biophysics and bioinformatics using principles of thermodynamics (statistical mechanics), programming and applied mathematics. My goals are to understand the relation between structure and function of bio-molecular systems and multiscale biophysical simulations. I like to develop algorithms and write computer code to be used in biophysics and bioinformatics applications.
Research Interests: Free-energy calculations, molecular dynamics flexible fitting (MDFF), protein-protein interactions (protein docking), ab-initio structure prediction and refinement, machine learning.
Selected peer-reviewed publications (in reverse chronological order):
1. John W. Vant*, Daipayan Sarkar*, Chitrak Gupta*, Mrinal Shekhar, Sumit Mittal and Abhishek Singharoy, Molecular Dynamics Flexible Fitting: All you want to know about flexible fitting, Methods in Molecular Biology, Protein Structure Prediction, 4th Ed - in press, 2019 (role: equal contribution)