Current Position

Postdoctoral Research Associate (March 2025 - ongoing)

Center for Computational Natural Sciences and Bioinformatics
International Institute of Information Technology,
Gachibowli, Hyderabad 500032

Advisor: Prof. U Deva Priyakumar (Homepage)

Responsibilities

• C-allotrope dispersion
  Conceptualization of the project, progressing it independently.
  Project investigates the role of ionic liquids in the dissolution of carbon allotropes, a major challenge that limits the application of their exceptional properties across diverse fields. I am utilizing the enhanced sampling approach to study the free energy change during the separation process of carbon allotropes in chosen ionic liquids as a function of carbon allotrope geometry.
• High Energy Structure Dataset (HES) Project
  Conduct and analyze Steered MD Simulation of Protein-Ligand Complexes for the HES Dataset Project.
  Mentoring Junior Research Interns, checking and preparing codes for analysis, and assisting in manuscript preparation.
• Intrinsically Disordered Protein
  Worked on benchmark study of IDP–Water Model force field combinations.
  Supported students with simulations and analysis tasks.
  Wrote custom analysis and visualization codes in Fortran and Python. Prepared manuscript.
• Bio-catalytic Enzyme Reaction Study
  Contributed to studying the role of BmHNL enzyme in the Henry reaction for producing 2-nitro-1-phenylpropan-1-ol.
  Involved in identifying the catalytic triad, performing docking and MD simulations, and generating cluster-based models for DFT.

Experience

Research Experience

Senior Research Fellow (June 2024 - Feb 2025)

IHUB DATA FOUNDATION
International Institute of Information Technology, Gachibowli, Hyderabad 500032

Advisor: Prof. U Deva Priyakumar (Homepage)

Teaching Assistantship

Physics of Soft Condensed Matter (S25SC2:301), Spring-2025

General and Structural Chemistry (S25SC2:101), Spring-2025

Biomolecular Structure Interaction and Dynamics (SC3.321), Monsoon-2024

Education

Doctor of Philosophy (Ph.D.) (2018–2025)

Thesis: "Structure and Dynamics of Complex Liquids Inside Confined Environments."

Advisor: Dr. Sudip Chakraborty (Assistant Professor)
Department of Computational Sciences
Central University of Punjab, Ghudda, Punjab 151401

Master of Science (2016–2018)

Specialization: Medicinal Chemistry

Project: "In vitro and In silico study of Essential oil Components from Eucalyptus tereticornis as Antibacterial Agents."

Advisor: Dr. Vikas Jaitak

Department of Pharmaceutical Sciences
Central University of Punjab, Ghudda, Punjab 151401

Bachelor of Science (2013–2016)

Major: Chemistry (Hons.)

Department of Chemistry, Shyam Lal College
University of Delhi, New Delhi

Skills

Awards and Fellowship

• Ph.D. Fellowship Award By - Council of Scientific & Industrial Research (CSIR)

(CSIR-NET/JRF (Dec 2017)) All India Rank in Chemical Sciences - 126

• Graduate Aptitude Test in Engineering (GATE 2018)

Gate Score - 331

• Central Universities Common Entrance Test (CUCET Ph.D.) – 2018
• Central Universities Common Entrance Test (CUCET PG) – 2016

Research Interest

• Statistical Mechanics, Multiscale Modeling and Simulations
• Structural, Dynamic and Spectral Properties of Confined and Interfacial Liquids/Molecules
• Enhanced Sampling Simulations
• Catalysis
• Intrinsically Disordered Proteins (IDP)
• Lipids and Membrane Biophysics