Zobrazeno 1 - 9
of 9
pro vyhledávání: '"Pragin Chettiyankandy"'
Publikováno v:
Chemical Physics Impact, Vol 8, Iss , Pp 100448- (2024)
We have performed classical molecular dynamics simulation of aqueous cis/trans-N-methylformamide (NMF) systems in the presence of urea at 298 K by considering the Smith and Duffy models of urea with varying concentrations, ranging from 0 to 13.26 m.
Externí odkaz:
https://doaj.org/article/6a937912917c4467b345bcf8b1628847
Publikováno v:
Journal of Molecular Liquids. 361:119610
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::582995b4ddbc1b2cb81fccbc989a4026
https://doi.org/10.1016/j.molliq.2022.119610
https://doi.org/10.1016/j.molliq.2022.119610
Publikováno v:
Journal of Molecular Liquids. 269:241-251
Classical molecular dynamics simulations have been carried out to investigate dynamical properties of cis-trans mixture of liquid N-methylformamide at eight different temperatures (278–423 K) and four pressures ranging from 0.1 MPa to 300 MPa. At 2
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b28a76eb9ed235038d2a432a56cab278
https://doi.org/10.1016/j.molliq.2018.08.012
https://doi.org/10.1016/j.molliq.2018.08.012
Publikováno v:
Journal of Molecular Liquids. 225:926-935
We have performed the molecular dynamics simulations study to investigate the interaction of different force-field parameters of trimethylamine-N-oxide (TMAO) with aqueous solution of N-methylacetamide (NMA). We have calculated the number and energie
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::37a337138667a0d73fe55cb677a287b9
https://doi.org/10.1016/j.molliq.2016.05.044
https://doi.org/10.1016/j.molliq.2016.05.044
Publikováno v:
Journal of Molecular Liquids. 216:788-796
The solvation structure and dynamics of ions and a neutral hydrophobic solute in aqueous urea solutions are investigated using classical molecular dynamics simulations. Our results are analyzed in terms of varying concentrations ranging from pure wat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f7bb5d50ec252284d971f1a9b0ef6950
https://doi.org/10.1016/j.molliq.2016.02.019
https://doi.org/10.1016/j.molliq.2016.02.019
Publikováno v:
Fluid Phase Equilibria. 511:112507
The hydrogen bonding structure of water and its dynamics in aqueous ammonia solution is investigated by using classical molecular dynamics simulations. We have considered eight different mole-fraction of ammonia, ranging from x N H 3 = 0.02 to 0.30,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f6e017a6b778601513383cf87faf1ca7
https://doi.org/10.1016/j.fluid.2020.112507
https://doi.org/10.1016/j.fluid.2020.112507
Autor:
Apramita Chand, Snehasis Chowdhuri, Susanta Kumar Sarkar, Pritam Das, Rajesh Ghosh, Pragin Chettiyankandy
Publikováno v:
Journal of Molecular Liquids. 296:111820
The local hydrogen bonding structure of water and its dynamics in hexamethylenetetramine (HMTA) solution is investigated by using classical molecular dynamics simulations. In this study, we have compared two potential HMTA models with different Lenna
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::42936adf9430f6a4ae733af8610bd17e
https://doi.org/10.1016/j.molliq.2019.111820
https://doi.org/10.1016/j.molliq.2019.111820
Autor:
Satya Narayan Sahu, Maheswata Moharana, Subrat Kumar Pattanayak, Akalabya Bissoyi, Snehasis Chowdhuri, S. P. Mahapatra, Sukanta Kumar Pradhan, Apramita Chand, Pragin Chettiyankandy, Abhishek Kumar Singh
Publikováno v:
Molecular Basis and Emerging Strategies for Anti-aging Interventions ISBN: 9789811316982
Advances in computational methodologies have ushered in innovations in visualization, calculations, and prediction of factors relating to aging processes and concomitant diseases with novel strategies like comparative genomics, protein interactive ne
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::03859cd7e09fb3c9ed517a2b4df3fc0a
https://doi.org/10.1007/978-981-13-1699-9_12
https://doi.org/10.1007/978-981-13-1699-9_12
Publikováno v:
Molecular Physics. 112:2906-2919
The effects of trimethylamine-N-oxide (TMAO), urea and tetramethyl urea (TMU) on the hydrogen bonding structure and dynamics of aqueous solution of N-methylacetamide (NMA) are investigated by classical molecular dynamics simulations. The modification
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fbaaa875e062e4b9780008eb80b60530
https://doi.org/10.1080/00268976.2014.916822
https://doi.org/10.1080/00268976.2014.916822