Dr. Snehasis ChowdhuriAssociate 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

Other Profile Link(s)

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 “Evaluation of Green Tea Polyphenols as Novel Corona Virus (SARS CoV-2) Main Protease (Mpro) Inhibitors – An In Silico/ Docking and Molecular Dynamics Simulation Study”, Journal of Biomolecular Structure and Dynamics, 2020 (in press, DOI: 10.1080/07391102.2020.1779818)
P. Chettiyankandy, R. Ghosh, S. Chowdhuri
2 “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, 511, 112507 (2020).
P. Chettiyankandy, A. Chand, R. Ghosh, S.K. Sarkar, P. Das, S. Chowdhuri
3 “Effects of hexamethylenetetramine (HMTA) on the aqueous solution structure, dynamics and ion solvation scenario: A concentration and temperature dependent study with potential HMTA models”, J. Mol, Liq., 296,111820 (2019).
P. Chettiyankandy,S. Chowdhuri
4 “Ion 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 “Pressure effects on solvation structure and dynamics in mixture of cis and trans- N-methylformamide in a protic and aprotic polar solvent”, J. Indian. Chem. Soc. 96, 895 (2019).
A Chand, P Chettiyankandy and S Chowdhuri
6 “Behaviour of cis- and trans- N-methyl formamide in liquid mixture: Dynamical properties at varying pressure and temperature, and ion solvation scenario”, 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)”, J. Mol. Liq., 242, 70 (2017).
A. Chand, P. Chettiyankandy, S. K. Pattanayak and S. Chowdhuri
8 “Effects of trimethylamine- N-oxide (TMAO) on aqueous N-methylacetamide solution: A comparison of different force fields of TMAO”, J. Mol. Liq., 225, 926 (2017).
A. Chand and S. Chowdhuri
9 “Behaviour of aqueous N-methylacetamide solution in presence of ethanol and 2,2,2 tri-fluroethanol: Hydrogen bonding structure and dynamics”, J. Mol. Liq., 224, 1370 (2016).
A. Chand and S. Chowdhuri
10 “Effects of dimethyl-sulfoxide on the hydrogen bonding structure and dynamics in aqueous N-methylacetamide solution: A Molecular dynamics simulations study”, J. Chem. Sci., 128, 991 (2016).
P. Chettiyankandy and S. Chowdhuri
11 “Solvation structure and dynamics of ions in concentrated urea solution,” 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 solvent’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
“Effects of concentration and temperature on the solvation structure and dynamics of ions in aqueous Hexamethylenetetramine solution”, 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).

 

Contact Us