A sequential Monte Carlo quantum mechanics study of the hydrogen-bond interaction and the solvatochromic shift of the n–π* transition of acrolein in water

2005 ◽  
Vol 123 (12) ◽  
pp. 124307 ◽  
Author(s):  
Herbert C. Georg ◽  
Kaline Coutinho ◽  
Sylvio Canuto
Keyword(s):  
Hydrogen Bond ◽  
Monte Carlo ◽  
Quantum Mechanics ◽  
Sequential Monte Carlo ◽  
Solvatochromic Shift ◽  
Hydrogen Bond Interaction ◽  
Bond Interaction

scholarly journals Atomic-level insights into the activation of nitrogen via hydrogen-bond interaction toward nitrogen photofixation

Chem ◽  
2021 ◽  
Author(s):  
Yue Xin ◽  
Sanmei Wang ◽  
Haibo Yuan ◽  
Tingting Hou ◽  
Wenkun Zhu ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Atomic Level ◽  
Hydrogen Bond Interaction ◽  
Bond Interaction

Fine-tuning of microsolvation and hydrogen bond interaction regulates substrate channelling in the course of flavonoid biosynthesis

2016 ◽  
Vol 18 (15) ◽  
pp. 10337-10345 ◽  
Author(s):  
Julien Diharce ◽  
Jérôme Golebiowski ◽  
Sébastien Fiorucci ◽  
Serge Antonczak
Keyword(s):  
Hydrogen Bond ◽  
Natural Compounds ◽  
Flavonoid Biosynthesis ◽  
Fine Tuning ◽  
Efficient Production ◽  
Substrate Channeling ◽  
Metabolite Formation ◽  
Hydrogen Bond Interaction ◽  
Bond Interaction ◽  
Substrate Channelling

In the course of metabolite formation, some multienzymatic edifices, the so-called metabolon, are formed and lead through substrate channeling to a more efficient production of the natural compounds.

scholarly journals Antifungal Activity of Phenyl Derivative of Pyranocoumarin fromPsoralea corylifoliaL. Seeds by Inhibition of Acetylation Activity of Trichothecene 3-O-Acetyltransferase (Tri101)

2012 ◽  
Vol 2012 ◽  
pp. 1-8 ◽  
Author(s):  
Sangeetha Srinivasan ◽  
D. V. L. Sarada
Keyword(s):  
Hydrogen Bond ◽  
Antifungal Activity ◽  
Defense Mechanism ◽  
Petroleum Ether Extract ◽  
Ligand Docking ◽  
Molecular Formula ◽  
Trichothecene Mycotoxin ◽  
Hydrogen Bond Interaction ◽  
Phenyl Derivative ◽  
Bond Interaction

Antifungal activity of petroleum ether extract ofPsoralea corylifoliaL. seed, tested againstFusariumsp. namely,Fusarium oxysporum, Fusarium moniliforme,andFusarium graminearum, was evaluated by agar well diffusion assay. The chromatographic fractionation of the extract yielded a new phenyl derivative of pyranocoumarin (PDP). The structure of the PDP was confirmed using spectroscopic characterization (GC-MS, IR, and NMR), and a molecular mass ofm/z414 [M-2H]+with molecular formula C27H28O4was obtained. The PDP had a potent antifungal activity with a minimum inhibitory concentration of 1 mg/mL againstFusariumsp. Molecular docking using Grid-Based Ligand Docking with Energetics (GLIDE, Schrodinger) was carried out with the Tri101, trichothecene 3-O-acetyltransferase, as target protein to propose a mechanism for the antifungal activity. The ligand PDP showed bifurcated hydrogen bond interaction with active site residues at TYR 413 and a single hydrogen bond interaction at ARG 402 with a docking score −7.19 and glide energy of −45.78 kcal/mol. This indicated a strong binding of the ligand with the trichothecene 3-O-acetyltransferase, preventing as a result the acetylation of the trichothecene mycotoxin and destruction of the “self-defense mechanism” of theFusariumsp.

scholarly journals Laminated Free Standing PEDOT:PSS Electrode for Solution Processed Integrated Photocapacitors via Hydrogen-Bond Interaction

2017 ◽  
Vol 4 (23) ◽  
pp. 1700704 ◽  
Author(s):  
Yingzhi Jin ◽  
Zaifang Li ◽  
Leiqiang Qin ◽  
Xianjie Liu ◽  
Lin Mao ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Free Standing ◽  
Hydrogen Bond Interaction ◽  
Solution Processed ◽  
Bond Interaction

scholarly journals Orientational Transitions of Liquid Crystal Driven by Hydrogen-Bond Interaction at the Liquid Crystal-Aqueous Interface

2015 ◽  
Vol 31 (9) ◽  
pp. 1733-1740 ◽  
Author(s):  
Zhi-Jian. LIAO ◽  
◽  
Zhen-Li. QIN ◽  
Si-Nan. DU ◽  
Si-Yu. LI ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Liquid Crystal ◽  
Hydrogen Bond Interaction ◽  
Bond Interaction ◽  
Orientational Transitions
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