Zobrazeno 1 - 10
of 13
pro vyhledávání: '"Arindam Bankura"'
Publikováno v:
Journal of Computational Chemistry. 41:2684-2694
Transaminase is a key enzyme for amino acid metabolism, which reversibly catalyzes the transamination reaction with the help of PLP (pyridoxal 5' -phosphate) as its cofactor. Here we have investigated the mechanism and free energy landscape of the tr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b35f9e7ea23c8150d446607f2f0d3adc
https://doi.org/10.1002/jcc.26422
https://doi.org/10.1002/jcc.26422
Publikováno v:
Polymer. 158:338-353
In this work, highly emissive and soluble π-conjugated poly(benzodithieno-imidazole-alt-carbazole) π-conjugated copolymers (P1 and P2) have been synthesized through Pd(0)-catalyzed Suzuki coupling polymerization protocol from the corresponding mono
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0f8d65d4c25a27731e0cee7bb7b42849
https://doi.org/10.1016/j.polymer.2018.10.069
https://doi.org/10.1016/j.polymer.2018.10.069
Autor:
Xifan Wu, Biswajit Santra, Arindam Bankura, Michael L. Klein, Robert A. DiStasio, Charles Swartz
Publikováno v:
Molecular Physics. 113:2842-2854
In this work, the solvation and electronic structure of the aqueous chloride ion solution was investigated using Density Functional Theory (DFT) based \textit{ab initio} molecular dynamics (AIMD). From an analysis of radial distribution functions, co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::909626755d23610a41f1f6d9cfe4ff6a
https://doi.org/10.1080/00268976.2015.1059959
https://doi.org/10.1080/00268976.2015.1059959
Publikováno v:
The Journal of Physical Chemistry C. 118:29401-29411
We have carried out first-principles Born–Oppenheimer molecular dynamics (BOMD) simulations of heavy water using density functional theory in conjunction with either empirical van der Waals (vdW) corrections or semilocal (van der Waals) exchange an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::129f2e889aee66be2e4f8bde49448fa6
https://doi.org/10.1021/jp506120t
https://doi.org/10.1021/jp506120t
Publikováno v:
Molecular Physics. 112:1448-1456
Molecular dynamics (Born–Oppenheimer) simulations based on density functional theory have been carried out to investigate the solvation structure of monovalent Na+ and K+ cations in water under ambient conditions. Four recently proposed van der Waa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8aaaed9a1ddaa3ea9959e1ae42f0877e
https://doi.org/10.1080/00268976.2014.905721
https://doi.org/10.1080/00268976.2014.905721
Publikováno v:
Chemical Physics. 422:156-164
Ab initio molecular dynamics calculations have been used to compare and contrast the deprotonation reaction of a histidine residue in aqueous solution with the situation arising in a histidine-tryptophan cluster. The latter is used as a model of the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2086b844d946b38b4061206ebe6c8342
https://doi.org/10.1016/j.chemphys.2013.03.006
https://doi.org/10.1016/j.chemphys.2013.03.006
Autor:
Amalendu Chandra, Arindam Bankura
Publikováno v:
Chemical Physics. 400:154-164
We have investigated the hydration structure and dynamics of OH − (H 2 O) n clusters ( n = 4, 8, 16 and 20) by means of quantum chemical and ab initio molecular dynamics calculations. Quantum chemical calculations reveal that the solvation structur
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dddef90f9c441d2a45da7afd04b0d5c4
https://doi.org/10.1016/j.chemphys.2012.03.016
https://doi.org/10.1016/j.chemphys.2012.03.016
Autor:
Arindam Bankura, Amalendu Chandra
Publikováno v:
Chemical Physics. 387:92-102
We present a theoretical study of the structure and dynamics of protonated water clusters by means of quantum chemical calculations and ab initio molecular dynamics simulations. We have considered the clusters H + (H 2 O) n for four different sizes c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f36813b51a6ec84fc7cb02c42480a855
https://doi.org/10.1016/j.chemphys.2011.07.008
https://doi.org/10.1016/j.chemphys.2011.07.008
Publikováno v:
Chemical physics. 422
Ab initio molecular dynamics calculations have been used to compare and contrast the deprotonation reaction of a histidine residue in aqueous solution with the situation arising in a histidine-tryptophan cluster. The latter is used as a model of the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::ba3651f09e2d0da8109f93bff236b1f5
https://pubmed.ncbi.nlm.nih.gov/25914436
https://pubmed.ncbi.nlm.nih.gov/25914436
Autor:
Arindam Bankura, Amalendu Chandra
Publikováno v:
The Journal of chemical physics. 142(4)
The dynamics of proton transfer (PT) through hydrogen bonds in a two-dimensional water layer confined between two graphene sheets at room temperature are investigated through ab initio and quantum-classical simulations. The excess proton is found to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::79c0b24be65ea9bb1f4665ca6e58c0c1
https://pubmed.ncbi.nlm.nih.gov/25637997
https://pubmed.ncbi.nlm.nih.gov/25637997