Published in Heliyon
Pharmaceutical chemistry, Theoretical chemistry, Multicomponent reactions (MCRs); nsp3 of CHIKV; Docking; DFT study; MD simulations.
Published in Scientific Reports
The effect of conical intersections (CIs) on electronic relaxation, transitions from excited states to ground states, is well studied, but their influence on hyperfine quenching in a reactant molecule is not known. Here, we report on ultracold collision dynamics of the hydroxyl free-radical OH with Sr atoms leading to quenching of OH hyperfine stat...
Published in Heliyon
Molecular physics; Quantum mechanics; Theoretical chemistry; DFT; FTIR; ADMET; Hirshfeld surface; Docking studies.
Published in Heliyon
Theoretical chemistry; Hetero diels-alder reaction, Phosphorus, Activation energy, QTAIM, IRC
Published in Heliyon
The dibenzoxepines derivatives have found a broad application in biological and pharmaceutical fields as new prospective drugs. So, the molecule (3aS,12bS)-5-Chlor-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrol has been characterized by DFT (Density Functional Theory) approach to predict the important properties of it. The m...
Published in Scientific Reports
We report on a potential method to separate sugars by using the specific interaction between fullerenes and saccharides in liquid chromatography (LC). Aromatic rings with high electron density are believed to interact strongly with saccharides due to CH–π and/or OH–π interactions. In this study, the fullerene-bonded columns were used to separate sa...
Published in Heliyon
Theoretical chemistry; Bioinformatics; Nylon-3 dipeptide; Conformational preferences; CCSD(T)/CBS-limit; MP2; DFT-D; Solvation effect.
フラーレンを用いた糖鎖の分離手法を開発 --抗体等の糖タンパク質分離への応用に期待--. 京都大学プレスリリース. 2020-08-26. / We report on a potential method to separate sugars by using the specific interaction between fullerenes and saccharides in liquid chromatography (LC). Aromatic rings with high electron density are believed to interact strongly with saccharides due to CH–π and/or OH–π interactio...
Published in Heliyon
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) was confirmed as the causative virus of COVID-19 disease, which is currently a worldwide pandemic. Efavirenz, a non-nucleoside reverse transcriptase inhibitor (NNRTI), is one of the most potent chemical compounds proposed to treat COVID-19 infection. We, therefore, performed virtual scree...
Published in Heliyon
Pharmaceutical Chemistry; Theoretical Chemistry; DFT; Coumarin; MLR; Validation; domain of applicability; Docking; cross validation; Y-randomization; external validation; Qsar
