Theoretical Chemistry, Molecular modeling, Molecular Dynamics simulations
| Degree | Discipline | Year | School |
|---|---|---|---|
| Ph.D. | Chemistry | 2005 | Indian Institute of Technology Kanpur |
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 |
Record not found. Please check back later.