QTAIM and IRC studies for the evaluation of activation energy on the C=P, C=N and C=O Diels-Alder reaction
Published in Heliyon
Theoretical chemistry; Hetero diels-alder reaction, Phosphorus, Activation energy, QTAIM, IRC
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
Published in Heliyon
In the present work, the succinic acid (SA), L-pyroglutamic acid (L-PGA), N-phenyl-thioacetamide (N-NPTA), 2-amino-5-chloropyridine hydrogen succinate (ACPS), epigallocatechine Gallate (EGCG) or KDH and, selenomethionine (SeM) compounds have been proposed as potential antiviral candidates to treatment of COVID-19 based on B3LYP/6-311++G∗∗ calculati...
Published in Scientific Reports
The use of nanofluids has been recently of great interest to separate acidic contaminants such as CO2. The main objective of this research is to assess the influence of carbon nanotubes (CNTs) addition to distilled water on enhancing the CO2 molecular separation through a porous membrane contactor (PMC). For this aim, a comprehensive model is devel...
Published in Heliyon
Materials chemistry, Theoretical chemistry; SBA-15; Synthesis; Hydrothermal; Mesopore