I am a computational biologist/chemist specializing in biomolecular simulations, with a focus on understanding how molecular-level changes — from cancer mutations to drug binding — shape the behavior of proteins and cellular systems.

Currently, I am a postdoctoral researcher affiliated with RIKEN, Kobe, and Osaka University, working in the group of Prof. Ai Shinobu. My present research investigates the effect of cancer-related mutations in the Epidermal Growth Factor Receptor (EGFR) using molecular dynamics simulations and computational modeling.

Previously, I worked with Prof. Wonpil Im at Lehigh University (PA, USA), where I studied the state-transition mechanism of the organic cation transporter OCT1 using enhanced-sampling MD simulations. Before that, I was a postdoctoral fellow at IIT Delhi with Prof. Divya Nayar, exploring the aggregation behavior of dye molecules and small peptides through MD simulations.

I did my Ph.D. at IIIT Hyderabad with Prof. Abhijit Mitra and Prof. Gopalakrishnan Bulusu, where I investigated the structure, dynamics, and lipid interactions of the Smoothened receptor — a class F GPCR — and its activation mechanisms upon small molecule binding, using both atomistic and coarse-grained MD simulations.

Ph.D. Thesis on

Structure and dynamics of Smoothened (SMO)– a potential target for regulating the Hedgehog (HH) signaling pathway.

Research Interest

1. Molecular Dynamics simulation (atomistic and coarse-grained)
2. Enhanced-sampling molecular dynamics simulations
3. G-protein coupled receptors (GPCRs): structure and dynamics
4. Protein-membrane lipid/small molecule interaction
5. Material science
6. Major facilitator superfamily (MFS) (OCT1, OCT2, URAT1)
7. Epidermal Growth Factor Receptor (EGFR)