Zobrazeno 1 - 10
of 43
pro vyhledávání: '"Mario Giambiagi"'
Publikováno v:
Physical Chemistry Chemical Physics. 3:5059-5062
The feasibility of a model for the first step of the interaction between the antiepileptic VGB (γ-vinyl GABA) and the prosthetic group PLP (pyridoxal phosphate) is studied. In this model, CγH in VGB is oriented towards the center of the PLP ring pr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3bca0c4a5b74006ac959d5187a118591
https://doi.org/10.1039/b107895j
https://doi.org/10.1039/b107895j
Publikováno v:
Structural Chemistry. 12:113-120
Through the graphical method proposed, it is possible to create a link between an MO multicenter bond index and VB structures. The value of the index depends on the order of the atoms involved, if there are more than three. For 5-c rings, three basic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::111623c9c0ff41fe51f4ce882df0d814
https://doi.org/10.1023/a:1016692425299
https://doi.org/10.1023/a:1016692425299
Publikováno v:
Journal of Mathematical Chemistry. 28:71-81
The multicenter bond index proposed within the MO framework depends on the order of the centers for which it is calculated, outside from the 3-c case. For the 6-c case, the eventually different values are 60. A graphical approach links the MO values
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f47b9de4e9c3f9c8a7e71b78a013b3eb
https://doi.org/10.1023/a:1018844410832
https://doi.org/10.1023/a:1018844410832
Autor:
Myriam Segre de Giambiagi, Aloysio Paiva de Figueiredo, Cassia D. dos Santos Silva, Mario Giambiagi
Publikováno v:
Physical Chemistry Chemical Physics. 2:3381-3392
A MO multicenter bond index involving the σ+π electron population is proposed as a measure of aromaticity. It is related both to the energetical and to the magnetic criteria. The index is applied to linear and angular polycyclic hydrocarbons with b
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6906eae4b2816d413b81f0b043336ce7
https://doi.org/10.1039/b002009p
https://doi.org/10.1039/b002009p
Publikováno v:
Chemical Physics Letters. 290:205-210
Through AM1 calculations we show that, when the first uracil of codon UUC binds to A36 of anticodon GAA of tRNAPhe, dramatic conformational variations occur in the side chain of the hypermodified Y base in position 37. The H-bond found, involving one
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b293b79c2907080643ac2604110b4cb7
https://doi.org/10.1016/s0009-2614(98)00509-0
https://doi.org/10.1016/s0009-2614(98)00509-0
Autor:
José Maria Pires, Mario Giambiagi, Fernando A. Alvarez, Marçal de Oliveira Neto, M. Giambiagi
Publikováno v:
Structural Chemistry. 9:339-348
Electronic properties of lamotrigine (LTG) and two analogues (A1 and A2) are compared through MOPAC-AM1 calculations. Two stable conformers of LTG are calculated to exist in agreement with X-ray crystallography. In the three compounds and the two con
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::022d9a0227e1afeea01bbe78571bb588
https://doi.org/10.1023/a:1022410909843
https://doi.org/10.1023/a:1022410909843
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 391:141-150
In the same way that the valence of an atom issues from the definition of bond index, we show here that the three-center bond index lends itself to the definition of a bond valence. Within the charge of a bond, we show that its self-charge (i.e., the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a09a382d0f6395de702fecc721fccf99
https://doi.org/10.1016/s0166-1280(96)04815-4
https://doi.org/10.1016/s0166-1280(96)04815-4
Publikováno v:
Journal of Mathematical Chemistry. 18:121-132
As an example of a dynamical system, glycine has been calculated through the molecular mechanics approach. Of the three planar conformations studied, only one equilibrium points region could be considered as a catchment region. On the other hand, an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::208b1f7b6913361efcafe51618c2397e
https://doi.org/10.1007/bf01164653
https://doi.org/10.1007/bf01164653
Publikováno v:
Zeitschrift für Naturforschung A. 49:754-758
A definition is proposed for the number of χ electrons x involved in a three-center bond, based upon the corresponding two-center bond indices. The number of electrons is fractionary, ranging from about 1 to somewhat more than 4 in the systems consi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::16e90ab05ea164eeaee479ef102d9ca2
https://doi.org/10.1515/zna-1994-7-804
https://doi.org/10.1515/zna-1994-7-804
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 288:273-282
The hypotheses involved in an MO definition of hardness/softness, previously introduced, are discussed. Hardness of the homologous series of alcohols, aldehydes and acid derivatives of saturated hydrocarbons is calculated; it decreases monotonically
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7ba881a875ce09852f78e3b1b9c2e082
https://doi.org/10.1016/0166-1280(93)87058-l
https://doi.org/10.1016/0166-1280(93)87058-l