scholarly journals Conformational stability, spectroscopic signatures and biological interactions of proton pump inhibitor drug lansoprazole based on structural motifs

RSC Advances ◽  
2017 ◽  
Vol 7 (66) ◽  
pp. 41573-41584 ◽  
Author(s):  
Megha Agrawal ◽  
Amit Kumar ◽  
Archana Gupta
Keyword(s):  
Proton Pump Inhibitor ◽  
Quantum Chemical ◽  
Conformational Stability ◽  
Chemical Properties ◽  
Biological Interactions ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Inhibitor Drug ◽  
Spectroscopic Signatures ◽  
And Chemical Properties

Structure based biological and chemical properties of lansoprazole (LSP) have been studied by spectroscopic and quantum chemical methods.

Nanoparticles

2011 ◽  
pp. 92-110
Author(s):  
Bakhtiyor Rasulev ◽  
Danuta Leszczynska ◽  
Jerzy Leszczynski
Keyword(s):  
Biological Activity ◽  
Quantum Chemical ◽  
Chemical Properties ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Physico Chemical

Here, the authors show that an application of the QSAR methods for nanomaterials is nevertheless possible and can be useful in predicting their various properties and activities (toxicity). In the chapter briefly explained how the physico-chemical properties can be predicted for nanomaterials. Furthermore, it was also demonstrated how the biological activity, particularly toxicity, can be modeled and predicted for the series of nanoparticles, by applying the quantum-chemical methods in combination with the nano-QSAR.

scholarly journals Energetics of LOHC: Structure-Property Relationships from Network of Thermochemical Experiments and in Silico Methods

Hydrogen ◽  
2021 ◽  
Vol 2 (1) ◽  
pp. 101-121
Author(s):  
Sergey P. Verevkin ◽  
Vladimir N. Emel’yanenko ◽  
Riko Siewert ◽  
Aleksey A. Pimerzin
Keyword(s):  
In Silico ◽  
Quantum Chemical ◽  
Structure Property ◽  
Chemical Methods ◽  
Key Technology ◽  
Structure Property Relationships ◽  
Quantum Chemical Methods ◽  
Dehydrogenation Reactions ◽  
Storage Technologies ◽  
In Silico Methods

The storage of hydrogen is the key technology for a sustainable future. We developed an in silico procedure, which is based on the combination of experimental and quantum-chemical methods. This method was used to evaluate energetic parameters for hydrogenation/dehydrogenation reactions of various pyrazine derivatives as a seminal liquid organic hydrogen carriers (LOHC), that are involved in the hydrogen storage technologies. With this in silico tool, the tempo of the reliable search for suitable LOHC candidates will accelerate dramatically, leading to the design and development of efficient materials for various niche applications.

Reactions between microhydrated superoxide anions and formic acid

2017 ◽  
Vol 19 (34) ◽  
pp. 23176-23186 ◽  
Author(s):  
Mauritz Johan Ryding ◽  
Israel Fernández ◽  
Einar Uggerud
Keyword(s):  
Formic Acid ◽  
Quantum Chemical ◽  
Superoxide Anion ◽  
Water Clusters ◽  
Superoxide Anions ◽  
Chemical Methods ◽  
Quantum Chemical Methods

Reactions between water clusters containing the superoxide anion, O2˙−(H2O)n (n = 0–4), and formic acid, HCO2H, were studied experimentally in vacuo and modelled using quantum chemical methods.

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