Her primary area of research is multiscale modelling and simulations of physicochemical processes in biology and chemistry deploying composite computational chemistry and machine learning methods.

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• Ph.D. in Natural Sciences, Institute for Theoretical Chemistry, University of Stuttgart, Germany (2006-2009)

• M.Sc in Chemistry, Department of Chemistry, Indian Institute of Technology Madras, India (2004-2006)

• B.Sc in Chemistry, Rabindra Mahavidyalaya, The University of Burdwan, India (2001-2004)

Journal Articles:

Molecular Representations for Machine Learning Applications in Chemistry, S. Raghunathan*, U. D. Priyakumar*, Int. J. Quantum Chem. e26870 (2021).

Desolvation of Peptide Bond by O to S Substitution Impacts Protein Stability, B. Khatri, S. Raghunathan, S. Chakraborti, Rahisuddin, S. Kumaran, R. Tadala, P. Wagh, U. D. Priyakumar, J. Chatterjee, Angew. Chem. Int. Ed. 60, 24870 (2021).

SCONES: Self-Consistent Neural Network for Protein Stability Prediction Upon Mutation, Y. B.L. Samaga, S. Raghunathan, U. D. Priyakumar, J. Phys. Chem. B 125, 10657 (2021).

MoleGuLAR: Molecule Generation using Reinforcement Learning with Alternating Rewards, M. Goel, S. Raghunathan, S. Laghuvarapu, U. D. Priyakumar, J. Chem. Inf. Model 61, 5815 (2021).

Multiscale Modeling of Wobble to Watson-Crick-like Guanine-Uracil Tautomerization Pathways in RNA, S. Chandorkar, S. Raghunathan, T. Jaganade, U. D. Priyakumar, Int. J. Mol. Sci. 22, 5411 (2021).

Urea-Aromatic Interactions in Biology, S. Raghunathan, T. Jaganade, U. D. Priyakumar, Biophys. Rev. 12, 65 (2020).

Urea-Water Solvation of Protein Side Chain Models, T. Jaganade, A. Chattopadhyay, S. Raghunathan, U. D. Priyakumar, J. Mol. Liq. 311, 113191 (2020).

Transition between [R]- and [S]-Stereoisomers without Bond Breaking, S. Raghunathan, K. Yadav, V. C. Rojisha, T. Jaganade, V. Prathyusha, S. Bikkina, U. Lourderaj, U. D. Priyakumar, Phys. Chem. Chem. Phys. 22, 14983 (2020).

Machine Learning for Accurate Force Calculations in Molecular Dynamics Simulations, P. Pattnaik, S. Raghunathan, T. Kalluri, P. Bhimalapuram, C. V. Jawahar, U. D. Priyakumar, J. Phys. Chem. A 124, 6954 (2020).

Polarizable Multipolar Molecular Dynamics Using Distributed Point Charges, M.Devereux, M.Pezzella, S. Raghunathan, M. Meuwly, J. Chem. Theory Comput. 16, 7267 (2020).

The Role of Water in the Stability of Wild Type and Mutant Insulin Dimers, S. Raghunathan, K. El Hage, J. L. Desmond, L. Zhang, M. Meuwly, J. Phys. Chem. B 122, 7038 (2018).

A Novel, Computationally Efficient Multipolar Model Employing Distributed Charges for Molecular Dynamics Simulations, M. Devereux, S. Raghunathan, D. G. Fedorov, M. Meuwly, J. Chem. Theory Comput. 10, 4229 (2014).

Electron Dynamics Across Molecular Wires: A Time-Dependent Configuration Interaction Study, R. Ramakrishnan, S. Raghunathan, M. Nest, Chem. Phys. 420, 44 (2013).

The Lack of Resonance Problem in Coherent Control with Real-Time Time-Dependent Density Functional Theory, S. Raghunathan, M. Nest, J. Chem. Theory Comput. 8, 806 (2012).

Coherent Control and Time-dependent Density Functional Theory: Towards Creation of Wave Packets by Ultrashort Laser Pulses, S. Raghunathan, M. Nest, J. Chem. Phys. 136, 064104 (2012).

Limits of the Creation of Electronic Wave Packets Using Time-Dependent Density Functional Theory, S. Raghunathan, M. Nest, J. Phys. Chem. A 116, 8490 (2012).

Critical Examination of Explicitly Time-Dependent Density Functional Theory for Coherent Control of Dipole Switching, S. Raghunathan, M. Nest, J. Chem. Theory Comput. 7, 2492 (2011).

The Simultaneous Adsorption of Benzene and Dioxygen in CuHY Zeolites as a Precursor Process of the Aerobic Oxidation of Benzene to Phenol, S. Santra, H. Stoll, G. Rauhut, Phys. Chem. Chem. Phys. 12, 6345 (2010).

Adsorption of Dioxygen to Copper in CuHY Zeolite, S. Santra, T. Archipov, A. B. Ene, H. Komnik, H. Stoll, E. Roduner, G. Rauhut, Phys. Chem. Chem. Phys. 11, 8855 (2009).

Adsorption of Benzene to Copper in CuHY Zeolite, T. Archipov, S. Santra, A. B. Ene, H. Stoll, G. Rauhut, E. Roduner, J. Phys. Chem. C 113, 4107 (2009).

Conferences and Oral Presentations:

TIPnP Waters with Distributed Charge Model, Seminar talk at “University of Basel”, February 12, 2015, Basel, Switzerland.

Hybrid Enzymes for Efficient Hydrogen Production from Methanol, Seminar talk at “University of Basel”, November 13, 2014, Basel, Switzerland.

QM/MM Studies on the Aerobic Oxidation of Benzene to Phenol in Zeolites, Seminar talks at “University of Basel”, April, 2014, Basel, Switzerland; “University of Wuerzburg”, 14 October, 2009, Wuerzburg, Deutschland; “Technical University of Munich”, 21 October, 2009, Munich, Germany; “University of Stuttgart”, 17 November, 2009, Stuttgart, Germany.

QM/MM Studies on Adsorption Processes in Zeolites: O2-CuHY, C6H6-CuHY and O2,C6H6-CuHY Complexes, Poster presented at “45th Symposium on Theoretical Chemistry: Excited States: From Photophysics to Photobiology”, 8 – 12 September, 2009, Neuss am Rhein, Germany.

QM/MM Studies on Adsorption Processes in Zeolites: Dioxygen-CuHY and Benzene-CuHY Complexes, Poster presented at “44th Symposium on Theoretical Chemistry: From Basic Principles to Applications”, 23 – 27 September, 2008, Ramsau am Dachstein, Austria.

QM/MM Studies on the Aerobic Oxidation of Benzene to Phenol in Zeolites, Seminar talk at “3rd SFB 706 Postgraduate Workshop”, 6 – 8 October, 2008, Kleinwalsertal, Austria.

QM/MM Studies on Adsorption Complexes in Zeolites, Seminar talk at “2nd SFB 706 Postgraduate Workshop”, 25 – 27 September, 2007, Kloster Banz, Germany.

QM/MM Studies on Adsorption Complexes in Zeolites, Poster presented at “43rd Symposium for Theoretical Chemistry 2007”, 16 – 20 September, 2007, Saarbruecken, Deutschland.

QM/MM Studies on Adsorption Complexes in Zeolites, Poster presented at “First International Symposium on Selective Oxidation Catalysis: C-H activation via molecular oxygen”, 28 – 31 October, 2007, Schloss Hohenheim, Stuttgart, Germany.

QM/MM Studies on Adsorption Complexes in Zeolites, Poster presented at “Molecular Quantum Mechanics: Analytic Gradients and Beyond – A conference in Honor of Peter Pulay”, 29 May – 3 June, 2007, Margitsziget, Budapest, Hungary.

The Catalytic Oxidation of Benzene in Zeolites: Vibrational Frequency Calculations, Poster presented at “1st SFB 706 Postgraduate Workshop”, 5 – 6 October, 2006, Blaubeuren, Germany.

Non-Adiabatic Collision Dynamics: An ab initio Case Study, Seminar talk, 14 November, 2006, Institute for Theoretical Chemistry, University of Stuttgart, Germany.

Dissociation of van der Waals molecules, Seminar talk, 7 April, 2006, Indian Institute of Technology Madras, India.

• Dr. Shampa Raghunathan is an Associate Professor of Chemistry at Mahindra University.
• Dr. Shampa Raghunathan is an Assistant Professor of Chemistry at Mahindra University.

• Oct 2017 – Sep 2021, Research Scientist, Center for Computational Natural Sciences and Bioinformatics, IIIT Hyderabad, India

• Research Associate, Department of Chemistry, University of Basel, Switzerland

• Research Associate, Department of Chemistry, Technical University of Munich, Germany

Teaching Experience:

• January-April 2021: Molecular Modelling and Simulations, IIIT Hyderabad

• Academic Year 2020-2021, MC-610, NIPER Hyderabad

• Machine Learning
• Chemical Reaction Dynamics
• QM/MM Modelling
• Protein Chemistry and Solvent Effects

Awards

• Department of Science and Technology (DST)-Women Scientists Scheme-A (WOSA)
• Science and Research Engineering Board (SERB)-National Postdoctoral Fellowship (NPDF)