Computational Chemistry and Simulation
Aniruddha Chowdhury · Ruston, Louisiana · ani.nitjsr@gmail.com
From molecular interactions to engineering understanding.
I lead multiscale modeling from all-atom LAMMPS simulations to MARTINI 3 coarse-graining and particle-based HPC workflows. My methods include OPLS-AA, NEMD, thermodynamic integration, Flory-Huggins analysis and Python-based data interpretation.
Core competencies
Applied: professional use · Research: doctoral or research use · Developing: current study
All-atom molecular dynamicsResearch
MARTINI 3 coarse-grainingResearch
Thermodynamic integrationResearch
Flory-Huggins analysisResearch
HPC simulation workflowsResearch
Python data analysisApplied
Relevant experience & projects
Graduate Research Assistant
Mar 2021–May 2026Institute for Micromanufacturing · Louisiana Tech University
- Designed multiscale simulation workflows for FHWA-funded asphalt research and ran large-scale calculations on high-performance computing clusters.
- Analyze structural and thermodynamic outputs for a NASA EPSCoR collaboration with LSU, Tulane University and NASA Glenn Research Center.
Multiscale Polymer–Asphalt Modeling
2021–2026Louisiana Tech University · FHWA-funded doctoral research
- Designed all-atom LAMMPS and MARTINI 3 coarse-grained simulations spanning molecular through microsecond time scales.
- Applied Flory-Huggins analysis, radial distribution functions and experimental FTIR validation to interpret mixing and phase behavior.
Process Engineer · Production Officer
Jan 2018–Dec 2020Hydrogen Peroxide Plant · Al-Razi Chemical Complex Ltd. · Bangladesh
- Built Aspen Plus material and energy balance models for industrial process engineering.
- Connected DCS monitoring and VDU/SRU optimization with operating improvement; raised distillation Cpk from approximately 1.14 to 1.4, earning a Kaizen Award.
Let’s talk about your team.
Open to relocation · Computational Chemistry and Simulation