Pragin Chettiyankandy

About

I am a dedicated and passionate chemist with extensive experience in computational chemistry. My research journey began with the exploration of solution chemistry, culminating in a PhD in Chemistry from the Indian Institute of Technology Bhubaneswar. There, I conducted extensive research on the solvation structure, dynamics, and hydrogen bond properties in aqueous mixtures of organic and/or ionic co-solutes with industrial, environmental, and biological relevance. My work included studying the solvation of ions and peptides in aqueous solutions containing osmolytes and investigating the effects of varying osmolyte concentrations using molecular dynamics simulations. My postdoctoral research at IIT Kharagpur expanded my expertise through collaborative efforts with other departments, such as Mechanical Engineering. I have also finished a postdoc at IIT Madras, where I focused on atomistic modeling and materials design. There I explored material science, particularly solving problems like water desalination using nanomaterials. Additionally, I have handled biophysical chemistry problems and have a strong foundation in Python programming and data analysis. I am proficient in using the GROMACS simulation package and have fundamental knowledge of the LAMMPS package, widely used for materials simulation. My skills include interpreting simulation data, visualizing results, and writing scientific articles for publication in international journals.

Employment

• Tata consultancy services Ltd Researcher
  2024 - Present
• Indian Institute of Technology Madras Postdoctoral Researcher
  2024 - 2024
• Indian Institute of Technology Kharagpur Research Associate
  2021 - 2023
• Indian Institute of Technology Roorkee Senior Research Fellow (ad-hoc)
  2020 - 2020
• Indian Institute of Technology Bhubaneswar Research Scholar
  2013 - 2021

Education

• St. Aloysius College (Autonomous), Mangalore M.Sc.
  2009 - 2011

Projects & Funding

Projects & funding information is unavailable.

Publications (12)

• A Holey 2D MoS 2 -Based Membrane with Mo-Rich Edges for Water Desalination
  ACS Applied Nano Materials 2025 DOI: 10.1021/acsanm.5c05244
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• Effects of urea on the aqueous solvation structure and dynamics of cis/trans-N-methylformamide: An insight from molecular dynamics simulation study
  Chemical Physics Impact 2024 DOI: 10.1016/j.chphi.2023.100448
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• Hydrogen bonding structure and dynamics of cis- and trans- conformers of N-methylformamide in water, DMSO and water-DMSO mixtures at varying compositions
  Journal of Molecular Liquids 2022 DOI: 10.1016/j.molliq.2022.119610
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• Effects of concentration and pressure on the aqueous solvation structure of ammonia and composition dependent ion solvation scenario in water-ammonia mixtures
  Fluid Phase Equilibria 2020 DOI: 10.1016/j.fluid.2020.112507
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• Application of computer simulation in exploring influence of alcohol on aqueous milieu of a gut-brain octapeptide, cholecystokinin-8
  Advances in Intelligent Systems and Computing 2019 DOI: 10.1007/978-981-13-1595-4_3
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• Effects of hexamethylenetetramine (HMTA) on the aqueous solution structure, dynamics and ion solvation scenario: A concentration and temperature dependent study with potential HMTA models
  Journal of Molecular Liquids 2019 DOI: 10.1016/j.molliq.2019.111820
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• Ion solvation scenario in an aqueous solution mixture of counteracting osmolytes: Urea and trimethylamine-N-oxide (TMAO)
  Journal of Molecular Liquids 2019 DOI: 10.1016/j.molliq.2019.111467
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• Behaviour of cis- and trans-N-methylformamide in liquid mixture: Dynamical properties at varying pressure and temperature, and ion solvation scenario
  Journal of Molecular Liquids 2018 DOI: 10.1016/j.molliq.2018.08.012
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• Computational methods for developing novel antiaging interventions
  Molecular Basis and Emerging Strategies for Anti-aging Interventions 2018 DOI: 10.1007/978-981-13-1699-9_12
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• Effects of trimethylamine-N-oxide (TMAO) on aqueous N-methylacetamide solution: A comparison of different force fields of TMAO
  Journal of Molecular Liquids 2017 DOI: 10.1016/j.molliq.2016.05.044
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