Kabir Lab

Kabir Computational Molecular Science Lab at Savannah State University.

Kabir Computational Molecular Science Lab

Computing how molecular environments control light, reactivity, and recognition.

We combine quantum chemistry, molecular dynamics, QM/MM, photophysics, and automated workflows to understand how complex environments shape molecular behavior from proteins and cofactors to functional materials.

Explore Our Research View Publications

Department of Chemistry and Forensic Science
Savannah State University • Savannah, Georgia, USA

AIIM hotspot density map and flavin-binding interaction diagram.
Ab Initio Interaction Maps highlight favorable interaction regions and molecular-recognition geometry around functional chromophores.
1

Molecular Photophysics in Complex Environments

Charge redistribution and protein environment diagram for flavin photophysics.

We investigate electronically excited states, charge redistribution, and environment-induced shifts in flavin and related chromophores within proteins and solvents.

Learn more
2

Multiscale Simulation and Reproducible Workflows

Workflow diagram for molecular preparation, solvated replicas, MD sampling, and QM/MM branching.

We integrate molecular dynamics, QM/MM, and automated workflows to enable reproducible, high-throughput studies of complex systems with open, transparent methods.

Learn more
3

Molecular Interactions and Functional Design

Polar interaction density map for pyridine and methylammonium.

We quantify noncovalent interactions and design ligands and cofactors through polar maps, hotspot analysis, and structure-function relationships.

Learn more

Selected Publications

  • ACS Appl. Energy Mater. 2025: multipathway emission in 9-fluorenone derivatives.
  • J. Phys. Chem. B 2024: electronic-structure methods for flavin spectroscopy.
  • J. Phys. Chem. B 2023: spectral tuning of flavin-binding fluorescent proteins.
View all publications

Open Workflows

  • Ab-Initio Interaction Map for noncovalent interaction analysis.
  • QM/MM protocol resources for flavoprotein spectral tuning.
  • Electrostatic spectral-tuning maps and sampling workflows.
Explore resources

Join the Lab

  • Undergraduate research opportunities in computational chemistry.
  • Training in molecular modeling, coding, and reproducible workflows.
  • Collaborative mentoring for motivated student researchers.
Research opportunities