Cochin University of Science and Technology
Kochi - 682022,
Kerala, India
E-mail-
susmita@cusat.ac.in
BRIEF BIO
Susmita De obtained her Ph. D. in 2010 from University of Hyderabad under the guidance of Prof. Eluvathingal D. Jemmis. She has gained research experience in various area of theoretical chemistry by working with Prof. Gernot Frenking at the Department of Chemistry, Philipps-University Marburg, Germany, Prof. Keiji Morokuma at the Fukui Institute for Fundamental Chemistry, Kyoto University, Japan and Prof. Martin Zacharias at the Department of Physics, Technical University Munich, Germany.
The focus of her research is the understanding of chemical bonding and reactivity of complex molecules by molecular modeling and simulations in interdisciplinary areas. The knowledge of chemical bonding in molecules helps to predict the properties and reactivities. She has proposed heuristic bonding model for different main group coordination compounds and transition metal complexes, which enables to predict and explain their unusual property and reactivity. She also used this concept to establis
Effect of ancillary ligand on DNA and protein interaction of the two Zn (II) and Co (III) complexes: experimental and theoretical study, , 2021
Nature of C–N Bond in N-Heterocyclic Carbene, Chemical Physics Letters, Elsevier Vol. 765, 2021
Dual-Site Binding of Quaternary Ammonium Ions as Internal K+-Ion Channel Blockers: Nonclassical (C–H•••O) H Bonding vs Dispersive (C–H•••H–C) Interaction, The Journal of Physical Chemistry B, American Chemical Society 2020
S2N2 - A 6pi-Electron Ligand with Tunable sigma- and pi- Donor- Acceptor Property, ChemistrySelect, Chemistry Europe Vol. 5, 2020
6pi, 8pi and 10pi Six Membered Sulfur Nitrogen Compounds: A Comparative Study with Organic Analogues, ChemistrySelect, Wiley-VCH on behalf of ChemPubSoc Europe Vol. 4, 2019
Molecular mechanism of Be2+ -ion binding to HLA-DP2: tetrahedral coordination, conformational changes and multi-ion binding, Physical Chemistry Chemical Physics, Royal Society of Chemistry 2019
Different Donor-Acceptor Interactions of Carbene Ligands in Heteroleptic Divalent Group-14 Compounds, LEL, Chemistry–A European Journal, WILEY?VCH Verlag Vol. 24, 2018
Effect of Transition Metal Fragments on the Reverse Fritsch-Buttenberg-Wiechell Type Ring Contraction Reaction of Metallabenzynes to Metal-Carbene Complexes, The Journal of Physical Chemistry A, American Chemical Society Vol. 122, 2018
Differential reactivity of 3H-indole styrylcyanines: Intermolecular [4pi + 2pi] cycloaddition vs. proton-shift coupled six-electron electrocyclization, Tetrahedron, Elsevier Vol. 74, 2018
Roles of Different Amino-acid Residues Towards Binding and Selective Transport of K+ Through KcsA K+-ion Channel, Physical Chemistry Chemical Physics, Royal Society of Chemistry Vol. 20, 2018
A Theoretical Study on S2N2 Ligand Towards Transition Metal Complexes, CTriC 2020, 2020
Effect of sidechain mutation for binding of PET by PET degrading enzyme PETase: A Molecular Dynamics Study, RTC2020, 2020
A comparative molecular dynamics study on the effect of sidechain mutation for binding of PET by PET degrading enzymes PETase and cutinase, CTriC 2020, 2020
PET binding in WT and DM TfCut2: A Molecular Dynamics Study, NACS2020, 2020
Co-ordination impact of biogenic metal ion binding in structural dynamics of MHC Class II Proteins, CTriC 2020, 2020
Allosteric signaling in TCR interface: Effect of Be2+ ion and its heavier congeners, NACS 2020, 2020
Computational Modelling - Power of Prediction and How to Use It, Computational Chemistry - Chemistry Without Chemicals (CWC-2019), 2019
TCR Recognition in Chronic Beryllium Disease - Molecular level Understanding of Be2+ Binding to HLADP2-Peptide Complex, Ninth Conference of the Asia-Pacific Association of Theoretical and Computational Chemists (APATCC 2019), 2019
Molecular Level Understanding of Metal-ion Protein Interaction in K+-ion Channel and Development of Chronic Beryllium Disease, 16th Theoretical Chemistry Symposium (TCS-2019), from 13th to 16th February 2019 at BITS Pilani Campus, Rajasthan, India., 2019
Molecular Modeling of Biomolecules – A QM/MM Approach, National Seminar on Recent Trends in Computational Chemistry and Drug Design at St. Joseph’s College (Autonomous), Irinjalakuda, Kerala, 2019
AWARDS AND HONOURS
EMBO visiting scientist fellowship in Germany from EMBO, in the year 2018
INSPIRE Faculty Award from DST, in the year 2012
RESEARCH PROJECTS
"A Theoretical Study on the Enzymatic Catalysis by Methane Mono-oxygenase: Designing of Biomimetic Catalysis for the Conversion of Methane to Methanol" (DST- 2012 -2016 )
"Photo-switchable K+ ion Channel Blockers: A Computational Quantum Mechanical Investigation of the Blocking Action and Design of Efficient Channel Blockers" (DST-INSA- 2013 -2019 )
"Naked Carbon as a Bridging Ligand in Bimetallic Ruthenium Complexes - A Theoretical Study on the Formation, Stability, Bonding and Reactivity" (DST-EMR- 2017 --0001 )
"Metal Mediated Immunotoxicity – A Molecular Level Understanding of Metal Binding to MHC-Peptide Complex and T Cell Recognition" (DST-SERB- 2020 --0001 )
"A molecular level understanding of different binding modes and blocking action of quaternary ammonium ions with K+-ion channel" (Seed Money for New Research Initiatives- 2018 --0001 )
