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SUSANTA DAS, PH.D. | THEORY AND COMPUTATIONAL CHEMIST
Google Scholar Profile : Dr. Susanta Das
Oct 2023 - Present : Research Associate Staff, Cleveland Clinic Lerner Research Institute, Cleveland, United States. | www.lerner.ccf.org
April 2019 - Oct 2023: Postdoctoral Research Associate, Department of Chemistry, Michigan State University, United States.
Advisor : Prof. Kenneth M. Merz, Jr. | www.merzgroup.org
August 2015 - April 2019 : Postdoctoral Research Associate, Department of Chemistry, BAR ILAN University, Israel.
Advisor : Prof. Dan T. Major | www.themajorgroup.org
January 2010 - August 2015 : Ph.D. Candidate, CSIR-National Chemical Laboratory, India.
Advisor : Prof. Sourav Pal | www.ashoka.edu.in/profile/sourav-pal
Research Experiences :
Developed an efficient workflow combining Quantum Mechanics (QM) and Machine Learning (ML) to calculate spectroscopic properties (Nuclear Magnetic Resonance/Collisional Cross Section) for the structure elucidation of metabolites, contributing to Precision medicine innovation.
Developed a novel approach based on spectroscopic properties aimed at finding global minima from the conformational ensemble, significantly aiding in metabolite structure elucidation.
Developed QM/MM docking code (EnzyDock) for studying enzyme catalysis.
Conducted research on homology modeling of proteins, utilizing computational methods to predict protein structures based on evolutionary relationships with known structures.
Performed QM/MM simulations of biomacromolecules to investigate their properties and behavior in complex physiological environments.
Conducted studies on heterogeneous catalysis of Nano metal clusters employing Density Functional Theory (DFT) and ab initio Molecular Dynamics (MD) methods to investigate the structure, properties, and reaction mechanisms involved.
Explored the activation of small molecules on nanoclusters, investigating the catalytic properties and mechanisms using DFT and ab initio MD methods.
Utilized Coupled Cluster (CC) methods to study the structure and properties of molecular clusters, gaining insights into their behavior and interactions.
CCS Calculation Workflow
The Portal for Open Computational Metabolomics Tools (POMICS) aims to make advanced computational methods available to the metabolomics community while highlighting existing open source softwares and workflows. To experimentalists, this portal intends to connect users to appropriate computational metabolomics tools. For computationalists, we want users to validate computational tools and also benchmark tools against existing software.
Academic Qualification
2010 - 2015 : Ph.D. (Computational Chemistry), Csir - National Chemical Laboratory (NCL), India
2007 - 2009 : M.Sc. (Chemistry), Visva Bharati Central University, India
2004 - 2007 : B.Sc. (Chemistry Hons.), University of Burdwan, India