People
The scientists who have shaped my training and the experimentalists I work alongside.
My research sits at the interface of theory, computation, and experiment, and it has been built with the guidance of generous mentors and the partnership of outstanding collaborators.
Postdoctoral advisor
Department of Biochemistry & Molecular Biology and Department of Computational Mathematics, Science & Engineering, Michigan State University
Alex is my postdoctoral mentor and leads a group developing enhanced-sampling methods for long-timescale biomolecular processes — including the weighted-ensemble engine wepy, Markov state models, and conformational-space-network analysis. Under his mentorship I developed the merging-bias-corrected WE–MSM framework and studied inhibitor (un)binding kinetics in soluble epoxide hydrolase, allosteric modulation of neurolysin, and the Flexible Topology approach to ligand design.
Doctoral advisor
School of Chemical Sciences, Indian Association for the Cultivation of Science, Kolkata
Debashree was my PhD advisor and trained me in theoretical and quantum chemistry: polarizable QM/MM with the effective-fragment-potential method, the electronic structure and spectroscopy of biomolecules in complex environments, and machine-learning force fields. Together we explained the solvatochromic behaviour of green-fluorescent-protein chromophores, developed an interaction-energy-driven biased-sampling technique for spectral properties, and built support-vector-regression force fields for water.
Collaborator
Department of Biochemistry & Molecular Biology, Michigan State University
Ben's group uses cryo-electron microscopy to determine the structures of membrane proteins and molecular machines. Our collaboration pairs his structural work with my simulations: we are characterizing the structure and conformational dynamics of the CbrXA transceptor and the mechanism of histidine transport, and we hold an NIH R21 (on which I am co-investigator) studying the molecular mechanisms of CbrA transceptor signaling in Pseudomonas.
Collaborator
University of Oklahoma Health Sciences Center
Augen's laboratory studies the structural biology and biochemistry of peptide-hormone receptor signaling. Our collaboration brings together his experimental structural and biochemical insight with molecular-simulation approaches to probe receptor conformational dynamics and ligand recognition.
Collaborator
Department of Pharmacology & Toxicology and Department of Chemistry, Michigan State University
Stephen's group works on the chemical biology and pharmacology of soluble epoxide hydrolase (sEH) and lipid-mediator signaling, with a particular interest in how drug binding kinetics and residence time shape efficacy. His experimentally measured residence times anchored our simulations of inhibitor unbinding and the analysis of ligand-binding transition states in sEH.