Prof. Snehasis Chowdhuri Professor
School of Basic Sciences

Research Interests

Theoretical Chemistry, Molecular modeling, Molecular Dynamics simulations

Brief Resume

Contact Details

SBS-227
674-713-5152
snehasis@iitbbs.ac.in

Education

Degree	Discipline	Year	School
Ph.D.	Chemistry	2005	Indian Institute of Technology Kanpur

Biosketch

Teaching

Chemistry (1st year B. Tech), Preparatory Chemistry, Mathematics for Chemists, Introduction to Quantum Chemistry, Group theory and Spectroscopy, Statistical Mechanics for Chemists

Author(s)	Recent Publication (International Journals)
R. Ghosh, A. Chakraborty, A. Biswas, S. Chowdhuri	1 â€œEvaluation of Green Tea Polyphenols as Novel Corona Virus (SARS CoV-2) Main Protease (Mpro) Inhibitors â€“ An In Silico/ Docking and Molecular Dynamics Simulation Studyâ€, Journal of Biomolecular Structure and Dynamics, 2020 (in press, DOI: 10.1080/07391102.2020.1779818)
P. Chettiyankandy, R. Ghosh, S. Chowdhuri	2 â€œEffects of concentration and pressure on the aqueous solvation structure of ammonia and composition dependent ion solvation scenario in water-ammonia mixtures,â€ Fluid Phase Equilibria, 511, 112507 (2020).
P. Chettiyankandy, A. Chand, R. Ghosh, S.K. Sarkar, P. Das, S. Chowdhuri	3 â€œEffects of hexamethylenetetramine (HMTA) on the aqueous solution structure, dynamics and ion solvation scenario: A concentration and temperature dependent study with potential HMTA modelsâ€, J. Mol, Liq., 296,111820 (2019).
P. Chettiyankandy,S. Chowdhuri	4 â€œIon solvation scenario in an aqueous solution mixture of counteracting osmolytes: Urea and trimethylamine-N-oxide (TMAO). J. Mol, Liq., 293,111467 (2019).
A. Chand and S. Chowdhuri	5 â€œPressure effects on solvation structure and dynamics in mixture of cis and trans- N-methylformamide in a protic and aprotic polar solventâ€, J. Indian. Chem. Soc. 96, 895 (2019).
A Chand, P Chettiyankandy and S Chowdhuri	6 â€œBehaviour of cis- and trans- N-methyl formamide in liquid mixture: Dynamical properties at varying pressure and temperature, and ion solvation scenarioâ€, J. Mol. Liq. 269, 241 (2018).
A. Chand and S. Chowdhuri	7 A comparative study of hydrogen bonding structure and dynamics in aqueous urea solution of amides with varying hydrophobicity: Effect of addition of trimethylamine N-oxide (TMAO)â€, J. Mol. Liq., 242, 70 (2017).
A. Chand, P. Chettiyankandy, S. K. Pattanayak and S. Chowdhuri	8 â€œEffects of trimethylamine- N-oxide (TMAO) on aqueous N-methylacetamide solution: A comparison of different force fields of TMAOâ€, J. Mol. Liq., 225, 926 (2017).
A. Chand and S. Chowdhuri	9 â€œBehaviour of aqueous N-methylacetamide solution in presence of ethanol and 2,2,2 tri-fluroethanol: Hydrogen bonding structure and dynamicsâ€, J. Mol. Liq., 224, 1370 (2016).
A. Chand and S. Chowdhuri	10 â€œEffects of dimethyl-sulfoxide on the hydrogen bonding structure and dynamics in aqueous N-methylacetamide solution: A Molecular dynamics simulations studyâ€, J. Chem. Sci., 128, 991 (2016).
P. Chettiyankandy and S. Chowdhuri	11 â€œSolvation structure and dynamics of ions in concentrated urea solution,â€ J. Mol. Liq., 216, 788 (2016).
S. K. Pattanayak, P.Chettiyankany and S. Chowdhuri	12 "Effects of co-solutes on the hydrogen bonding structure and dynamics in aqueous N-methyl acetamide solution: A molecular dynamics simulations study", Mol. Phys.112, 2906 (2014).
S. K. Pattanayak and S. Chowdhuri	13 "Effects of methanol on the hydrogen bonding structure and dynamics in aqueous N-methylacetamide solution", J. Mol. Liq. 194, 141 (2014).
S. K. Pattanayak and S. Chowdhuri	14 "Dynamics of N-methyl acetamide in water-ethanol mixtures of varying composition", ISRAPS Bulletin, 25, 96 (2013).
S. K. Pattanayak and S. Chowdhuri	15 "Effects of concentrated NaCl and KCl solutions on the behaviour of aqueous peptide bond environment: single-particle dynamics and H-bond structural relaxation", Mol. Phys. 111, 3297 (2013).
S. K. Pattanayak and S. Chowdhuri	16 "Pressure and temperature dependence on the hydrogen bonding and dynamics of ammonium ion in liquid water: A molecular dynamics simulations study", J. Mol. Liq. 186, 98 (2013).
S. Chowdhuri and S. K. Pattanayak	17 "Pressure effects on the dynamics of ions and solvent molecules in liquid methanol under ambient and cold conditions: Importance of solventâ€™s H-bonding network", J. Mol. Liq. 180, 172 (2013).
S. Chowdhuri and S. K. Pattanayak	18 "Pressure dependence on the single-particle dynamics and hydrogen bond structural relaxation of water-DMSO mixtures under ambient and cold conditions", Mol. Phys. 111, 135 (2013).
S. K. Pattanayak and S. Chowdhuri	19 "A molecular dynamics simulations study on the behavior of liquid N-methylacetamide in presence of NaCl: Structure, dynamics and H- bond properties", J. Mol. Liq. 172, 102 (2012).
S. K. Pattanayak and S. Chowdhuri	20 "Size dependence of solvation structure and dynamics of ions in liquid N-methyl acetamide", J. Theor. Comput. Chem. 11(2), 361 (2012).
S. K. Pattanayak and S. Chowdhuri	21 "Effect of water on solvation structure and dynamics of ions in peptide bond environment: Importance of hydrogen bonding and dynamics of the solvents", J. Phys. Chem. B, 115, 13241 (2011).
S. K. Pattanayak, N. Prashar and S. Chowdhuri	22 "Effect of temperature and pressure on the structure, dynamics and hydrogen bond properties of liquid N-methyl acetamide: A molecular dynamics study", J. Chem. Phys. 134, 154506 (2011).

Recent Publication (International Conferences)	Author(s)/Speaker(s)
Application of Computer Simulation in Exploring Influence of Alcohol on Aqueous Milieu of a Gut-Brain Octapeptide, Cholecystokinin-8. Soft Computing for Problem Solving. Advances in Intelligent Systems and Computing, pp. 25-40, vol. 817, 2019, Springer, Singapore (https://doi.org /10.1007/978-981-13-1595-4_3).	A. Chand, P. Chettiyankandy and S. Chowdhuri
â€œEffects of concentration and temperature on the solvation structure and dynamics of ions in aqueous Hexamethylenetetramine solutionâ€, Souvenir : Seventh DAE-BRNS Symposium on Emerging Trends in Separation Science and Technology, pp.30-38, IIT Guwahati, 2016 (national).	P.Chettiyankany, A. Chand and S. Chowdhuri

Academic Honors & Awards

Record not found. Please check back later.

Research Scholar

Mr. Rajesh Ghosh

Mr. Pragin Chettiyankandy

Dr. Apramita Chand

Dr. Subrat Kumar Pattanayak

Book Chapter: Molecular Basis and Emerging Strategies for Anti-aging Interventions

Chapter 12: Computational Methods for developing Novel Anti-Aging Interventions

A. Chand, P. Chatteiyankandy, M. Moharana, S. N. Sahu, S. K. Pradhan, S. K Pattanayak, S. P. Mahapatra, A. Bissoyi, A. K. Singh and S. Chowdhuri, Springer, Singapore, Edition number 1, 2018 (DOI: 10.1007/978-981-13-1699-9).

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Argul, Khordha
PIN - 752050, ODISHA
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Address :Indian Institute of Technology Bhubaneswar
Argul, Khordha
PIN - 752050, ODISHA
Phone: +91 674 7134560, +91 674 7134561
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Prof. Snehasis Chowdhuri Professor School of Basic Sciences