Electronic Structure and Physicochemical Properties Characterization of the Amino Acids 12−26 of TP53:  A Theoretical Study

2007 ◽  
Vol 111 (20) ◽  
pp. 4362-4369 ◽  
Author(s):  
Carolina Barrientos-Salcedo ◽  
Diego Arenas-Aranda ◽  
Fabio Salamanca-Gómez ◽  
Rocío Ortiz-Muñiz ◽  
Catalina Soriano-Correa
Keyword(s):  
Amino Acids ◽  
Electronic Structure ◽  
Physicochemical Properties ◽  
Theoretical Study ◽  
Properties Characterization

Electronic structure and physicochemical properties of the anti-inflammatory pentapeptide produced by Entamoeba histolytica: A theoretical study

2006 ◽  
Vol 769 (1-3) ◽  
pp. 91-95 ◽  
Author(s):  
Catalina Soriano-Correa ◽  
Juan F. Sánchez-Ruiz ◽  
Guadalupe Rico-Rosillo ◽  
Juan Antonio Giménez-Scherer ◽  
Juan R. Velázquez ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Physicochemical Properties ◽  
Entamoeba Histolytica ◽  
Theoretical Study ◽  
Anti Inflammatory

scholarly journals Electronic structure of Schiff-base peroxo{2,2′-[1,2-phenylenebis(nitrilomethanylylidene)]bis(6-methoxyphenolato)}titanium(IV) monohydrate: a possible model structure of the reaction center for the theoretical study of hemoglobin

IUCrJ ◽  
2021 ◽  
Vol 8 (2) ◽  
pp. 295-304
Author(s):  
Júlia Adamko Kožíšková ◽  
Martin Breza ◽  
Marián Valko ◽  
Peter Herich ◽  
Lukáš Bučinský ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Theoretical Study ◽  
Central Atom ◽  
Topological Analysis ◽  
Titanium Atom ◽  
Model Structure ◽  
Peroxo Complex ◽  
Charge Density Distribution ◽  
Apical Position

An extensive characterization of [Ti(C22H18N2O6)]·H2O was performed by topological analysis according to Bader's quantum theory of atoms in molecules (QTAIM) from the experimentally (multipole model) and theoretically (DFT) determined electron density. To the best of our knowledge, this study is the first example of an experimental electronic structure of a coordination compound in which a peroxo anion is bonded to a 3d central atom. The titanium coordination polyhedron could be described as a deformed tetrahedral pyramid if the midpoint of the peroxide O—O bond (side-on mode) is considered to be in the quasi-apical position. According to the multipole model (MM) results, the titanium atom has a positive QTAIM charge of 2.05 e− which does not correspond to the formal Ti (IV) oxidation state. On the other hand, the peroxo oxygen atoms O(1) and O(2) have MM QTAIM charges of −0.27 and −0.12, respectively. This asymmetric charge density distribution on the peroxo oxygens is in agreement with the distorted orientation of the O2 moiety with respect to the titanium atom. Despite the fact that the overall MM charge of the O2 moiety is more remote from the formal −2 charge than from neutral O2, the O—O distance remains close to that in the peroxo O2 2− anion. In the case of DFT results, the titanium atom charge is also found to be close to +2, the O2 x− moiety charge is around −1, the optimized O—O distance is shorter by only ca 0.04 Å than the experimental value of 1.5005 (16) Å, and the DFT d-populations on titanium are found to be lower than the experimental MM value. This study is the first experimental electronic structure of a transition metal peroxo complex.

scholarly journals Characterization of Keto and Enol Forms of Indoline-2,3-dione-3-oxime using Avogadro software Tool (A Theoretical Study)

2018 ◽  
Vol 34 (3) ◽  
pp. 1270-1277 ◽  
Author(s):  
Katanguru Laxmi
Keyword(s):  
Molecular Structure ◽  
Amino Acids ◽  
Theoretical Study ◽  
Software Tool ◽  
Molecular Properties ◽  
Bond Properties ◽  
Scientific Software ◽  
Keto Form ◽  
Structural Aspects

Avogadro is a scientific software tool used as a molecule editor and visualizer. Avogadro is very much useful in teaching as it helps in the building of realistic models. Indoline-2,3-dione-3-oxime (IDOX) (Isatin -3-oxime) is used as a anticonvulsant and is known for treating various disorders caused by release of amino acids responsible for anxiety and excitatory behavior. In view of the biological importance of IDOX ,the keto and enol forms of the molecule were constructed by using Avogadro 1.1 software . With the help of this software the molecular properties, atom Properties and bond properties of both forms of IDOX were determined and the presence of tautomerism between both forms of the compound IDOX is indicated. Standard molecular structure representations of keto form and enol forms of the compound IDOX so obtained by using chemical builder Avogadro 1.1 enabled to understand the structural aspects of both forms of IDOX.

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