Zobrazeno 1 - 10
of 33
pro vyhledávání: '"molecular solvation theory"'
Autor:
Dipankar Roy, Andriy Kovalenko
Publikováno v:
Thermo, Vol 3, Iss 3, Pp 375-395 (2023)
3D-RISM-KH molecular solvation theory based on statistical mechanics has been an engine of the multiscale methods framework, which also includes molecular simulation techniques. Its applications range from the solvation energy of small molecules to t
Externí odkaz:
https://doaj.org/article/409df5e454c04cd49d5a05ea95a3bd67
Autor:
Dipankar Roy, Andriy Kovalenko
The liquid structures of short straight chain aliphatic carboxylic acids (C1-C6) and halogenated acetic acids (trifluoro and trichloro) are analyzed with molecular dynamics simulations, three-dimensional reference interaction site model, and density
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9e178291c5b84c763b5478d39cd93bb9
https://doi.org/10.1016/j.molliq.2022.120825
https://doi.org/10.1016/j.molliq.2022.120825
Autor:
Yutaka Maruyama, Ayori Mitsutake
Publikováno v:
J, Vol 5, Iss 1, Pp 114-125 (2022)
The stability of a protein is determined from its properties and surrounding solvent. In our previous study, the total energy as a sum of the conformational and solvation free energies was demonstrated to be an appropriate energy function for evaluat
Externí odkaz:
https://doaj.org/article/68b89cdf7618458190cc0d90c5e645e9
Autor:
Dipankar Roy, Andriy Kovalenko
Publikováno v:
J, Vol 4, Iss 4, Pp 604-613 (2021)
The three-dimensional reference interaction site model of the molecular solvation theory with the Kovalenko–Hirata closure is used to calculate the free energy of solvation of organic solutes in liquid aliphatic ketones. The ketone solvent sites we
Externí odkaz:
https://doaj.org/article/088322ba0ee24d878702a0fb0eb3b423
Publikováno v:
Physchem, Vol 1, Iss 2, Pp 215-224 (2021)
The Three-Dimensional Reference Interaction Site Model (3D-RISM) with Kovalenko−Hirata (KH) closure is applied to calculate the 1,9-Decadiene/Water partition coefficients for a diverse class of compounds. The liquid state of 1,9-Decadiene is repres
Externí odkaz:
https://doaj.org/article/98af743c03954d3c94588b081fd71375
Autor:
Dipankar Roy, Andriy Kovalenko
Publikováno v:
Results in Chemistry, Vol 4, Iss , Pp 100365- (2022)
Four liquid aromatic nitrogen-containing compounds, viz. aniline, pyridine, 2-methylpyridine, and 2,6-dimethylpyridine, were analyzed with molecular dynamics simulations, three-dimensional reference interaction site model, and density functional theo
Externí odkaz:
https://doaj.org/article/b69029945abe482ebc491e2e2f4086ea
Autor:
Dipankar Roy, Andriy Kovalenko
Publikováno v:
Molecules, Vol 27, Iss 19, p 6563 (2022)
The 3D-reference interaction site model (3D-RISM) molecular solvation theory in combination with the Kovalenko–Hirata (KH) closure is extended to seven heterocyclic liquids to understand their liquid states and to test the performance of the theory
Externí odkaz:
https://doaj.org/article/519e08aaab9748a8b5cb6b182f8e4f19
Autor:
Dipankar Roy, Andriy Kovalenko
Publikováno v:
International Journal of Molecular Sciences, Vol 22, Iss 10, p 5061 (2021)
The statistical mechanics-based 3-dimensional reference interaction site model with the Kovalenko-Hirata closure (3D-RISM-KH) molecular solvation theory has proven to be an essential part of a multiscale modeling framework, covering a vast region of
Externí odkaz:
https://doaj.org/article/9fd718b5d7cf4351a1ec183289161346
Autor:
Ayori Mitsutake, Yutaka Maruyama
Publikováno v:
J; Volume 5; Issue 1; Pages: 114-125
The stability of a protein is determined from its properties and surrounding solvent. In our previous study, the total energy as a sum of the conformational and solvation free energies was demonstrated to be an appropriate energy function for evaluat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8097186d832c6327499180daeff6f7d2
https://doi.org/10.3390/j5010009
https://doi.org/10.3390/j5010009
Autor:
Andriy Kovalenko, Dipankar Roy
Publikováno v:
J, Vol 4, Iss 44, Pp 604-613 (2021)
Volume 4
Issue 4
Pages 44-614
Volume 4
Issue 4
Pages 44-614
The three-dimensional reference interaction site model of the molecular solvation theory with the Kovalenko–Hirata closure is used to calculate the free energy of solvation of organic solutes in liquid aliphatic ketones. The ketone solvent sites we
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5e51bf71de43cbb70b98f55410bb6bc6
https://www.mdpi.com/2571-8800/4/4/44
https://www.mdpi.com/2571-8800/4/4/44