Zobrazeno 1 - 10
of 18
pro vyhledávání: '"Ambigapathy Suvitha"'
Publikováno v:
ACS Omega, Vol 9, Iss 23, Pp 24831-24844 (2024)
Externí odkaz:
https://doaj.org/article/8014d07685214b1cace0b80483e6b9c9
Publikováno v:
Journal of Inclusion Phenomena and Macrocyclic Chemistry. 102:637-651
Autor:
Natarajan Sathiyamoorthy Venkataramanan, Ambigapathy Suvitha, Ryoji Sahara, Yoshiyuki Kawazoe
In this work, the DFT-D3 method was employed to investigate the complex formation capability of gemcitabine drug with host cucurbit[n]uril Q[n] (n = 6,7 and8) molecules. The density functional theory studies demonstrate that the most stable configura
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7c81c8608c00658f7d36a0f5b89e8ccf
https://doi.org/10.21203/rs.3.rs-2376179/v1
https://doi.org/10.21203/rs.3.rs-2376179/v1
The structure, stability, and intermolecular interactions in SO3-(H2O)n(n = 1 -7) clusters were investigated using density functional and wave functional methods. The putative global minimum shows the SO3molecule tends to be on the surface water clus
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::987b42e193fe58b62fcf4023d1e0c560
https://doi.org/10.21203/rs.3.rs-2031870/v1
https://doi.org/10.21203/rs.3.rs-2031870/v1
Publikováno v:
Journal of Inclusion Phenomena and Macrocyclic Chemistry.
The binding properties of 1,w- bisbenzimidazolyl derivatives with cucurbit[6]uril (CB6) and cyclohexanocucurbit[6]uril (CCB6) host, for 1:1 stoichiometry, have been studied using density functional theory. The distance between the two benimidazole ac
Publikováno v:
Computational and Theoretical Chemistry. 1148:44-54
The structure and stability of the high energy water molecules inside the CB7 cavity was studied using the dispersion corrected density functional theory (DFT) and molecular dynamics (MD). The intermolecular distance between the O and H in the water
Publikováno v:
Journal of Inclusion Phenomena and Macrocyclic Chemistry. 93:183-192
The intention of the study is to find the nature of interactions that exist in inclusion complexes formed between the steroids, nandrolone, and testosterone with cucurbit[n]urnils (n = 7 and 8) host, using density functional theory incorporated with
Publikováno v:
Journal of Molecular Liquids. 260:18-29
The nature of interactions between the neutral, charged and substituted cubane, within cucurbituril host were analyzed employing the dispersion corrected density functional theory. The structural comparison between the inclusion complexes of CB7 and
Publikováno v:
Journal of Molecular Graphics and Modelling. 81:50-59
This study aims to cast light on the nature of interactions and cooperativity that exists in linear dimethyl sulfoxide (DMSO) clusters using dispersion corrected density functional theory. In the linear DMSO, DMSO molecules in the middle of the clust
Publikováno v:
Journal of Molecular Modeling. 25
The polyphenolic compound resveratrol, classified under stilbenes, offers a broad range of health advantages, including neuroprotection and playing a role in autophagy in the nervous system. However, resveratrol has poor water solubility and is solub