Computational Chemistry Research
Exploring molecular intricacies through advanced modeling and simulation.
Research Overview
My research in Computational Biophysics focuses on understanding energy transfer mechanisms in photosynthetic systems through advanced structure-based Hamiltonian construction and molecular modeling. I develop and apply computational methodologies that bridge quantum mechanics with biological complexity, enabling atomistic insights into light-harvesting efficiency and regulation in photosynthetic complexes.
Current PhD Research (2020-2025)
Structure-Based Modeling of Photosynthetic Light Harvesting
Delving into the quantum intricacies of light-harvesting complexes using advanced computational techniques to model energy transfer and spectral properties.
Key Finding
Developed high-throughput algorithms for Hamiltonian construction that achieve quantum mechanical accuracy with substantially reduced computational cost, enabling systematic study of large biological systems and bridging quantum accuracy with computational feasibility.
My Role
Lead researcher developing computational methodologies, implementing MCCE/CDC pipelines, conducting all computational analyses, and preparing manuscripts for publication. Collaborating with experimental groups for validation and interpretation.
Previous Research: Computational Drug Design (2018-2022)
Structure-Based Drug Design
Applying computational chemistry techniques to accelerate drug discovery through molecular modeling, virtual screening, and structure-activity relationship studies.
Key Finding
Successfully identified novel drug candidates through virtual screening campaigns and developed robust computational workflows that reduced experimental screening time by 60-70% through effective prioritization of synthetic targets.
My Role
Computational researcher conducting virtual screening, molecular docking, and ADMET predictions. Led development of QSAR models and established collaborative frameworks between computational and experimental teams across multiple institutions.
Research Collaborations
Building bridges across institutions to advance computational chemistry and molecular modeling.
Massachusetts Institute of Technology
Chemistry Department
Focus: Iron-starvation-induced protein A (IsiA) in cyanobacteria
Purdue University
Chemistry Department
Focus: Water-Soluble Chlorophyll Proteins (WSCP)
Hiroshima University
Chemistry Department
Focus: Computational drug design research