Curriculum Vitae

Susanta Das, PhD

Research Associate at Cleveland Clinic, United States

27 Publications
648 Citations
15 h-index
Citations & metrics updated July 2026 Google Scholar

Research Appointments

Research Associate

Oct 2023 — Present

Cleveland Clinic·Cleveland, Ohio, USA

Cleveland Clinic Foundation, Cleveland Clinic Research

Computational Life Sciences (CLS).

PI: Prof. Kenneth M. Merz Jr.

  • Quantum computing for electronic structure and molecular energetics: EWF-SQD pipeline for FLiBe molten salt clusters on IBM quantum hardware; ORNL project CHM243.
  • QM/ML methods for metabolomics and precision medicine.

Postdoctoral Research Fellow

Apr 2019 — Oct 2023

Michigan State University·East Lansing, Michigan, USA

Department of Chemistry

PI: Prof. Kenneth M. Merz Jr.

  • QM/ML spectroscopy workflows for metabolomics: NMR chemical shift and collisional cross section (CCS) prediction.
  • AutoGraph conformational clustering algorithm.
  • Web server development for metabolomics characterization (pomics.org).

Postdoctoral Research Fellow

Aug 2015 — Apr 2019

Bar-Ilan University·Ramat-Gan, Israel

Department of Chemistry

PI: Prof. Dan Thomas Major

  • Hybrid QM/MM simulation of enzyme-catalysed terpene biosynthesis (selinadiene synthase, limonene synthase).
  • Development of the CHARMM-based QM/MM docking code EnzyDock.
  • QM region size convergence in QM/MM; homology modelling.

Doctoral Researcher

Jan 2010 — Aug 2015

CSIR-National Chemical Laboratory (NCL)·Pune, Maharashtra, India

Affiliated with AcSIR

PI: Prof. Sourav Pal

  • Doctoral thesis: Theoretical Investigation on Structure and Reactivity Properties of Molecules and Metal Clusters: A Conceptual DFT and Ab Initio Molecular Dynamics Approach.
  • Ph.D. in Chemistry awarded August 2015.

Education

Publications

27 peer-reviewed publications (25 journal articles and preprints, 2 book chapters); 648 citations, h-index 15 (Google Scholar, July 2026). See the full publication list for titles, venues, and DOIs.

Honors and Awards

  • 2009 CSIR-UGC National Eligibility Test (NET) Junior Research Fellowship (JRF), All India Rank 46
  • 2009 Graduate Aptitude Test in Engineering (GATE) Qualified

Technical Skills

Quantum Computing

  • IBM Quantum Platform
  • Qiskit
  • Sample-based Quantum Diagonalization (SQD)
  • EWF-SQD pipeline
  • Reduced density matrix methods

Electronic Structure / QM

  • GAUSSIAN
  • QUICK
  • GAMESS
  • QCHEM
  • TURBOMOLE
  • MOLPRO
  • DEMON-2K

MD / QM-MM

  • AMBER
  • CHARMM
  • NAMD
  • CHARMM-QCHEM interface

Programming

  • Python
  • Fortran
  • Bash/Zsh

Workflow / HPC

  • Snakemake
  • SLURM
  • IBM Quantum Cloud
  • OLCF (Oak Ridge)

Visualization

  • PyMOL
  • VMD
  • CHIMERA
  • AVOGADRO
  • MOLDEN
  • ChemDraw
  • VESTA

Peer Review Service

41 review assignments across 14 journals (2017-2026), including J. Chem. Inf. Model., ACS Omega, J. Org. Chem., Nanoscale, Struct. Chem., Theor. Chem. Acc., J. Comput.-Aided Mol. Des., J. Mol. Liq., and MDPI journals.