Zobrazeno 1 - 10
of 79
pro vyhledávání: '"Daniel Glöß"'
Publikováno v:
Frontiers in Chemistry, Vol 10 (2022)
Externí odkaz:
https://doaj.org/article/ddcb2bf5e71245c880bf33354a39cdd9
Publikováno v:
BMC Research Notes, Vol 12, Iss 1, Pp 1-4 (2019)
Abstract Objective A well-behaved model chemistry previously validated for the study of the chemical reactivity of peptides was considered for the calculation of the molecular properties and structure of the Taltobulin anticancer peptide. A methodolo
Externí odkaz:
https://doaj.org/article/4d023ab79ee24c3fac14db1cdc43f993
Autor:
Glenda Y. Ruelas-Álvarez, A. Jaquelin Cárdenas-Valenzuela, Luis L. Galaviz-Moreno, Adriana Cruz-Enríquez, José J. Campos-Gaxiola, Herbert Höpfl, Jesús Baldenebro-López, Eva C. Vargas-Olvera, Valentín Miranda-Soto, Blanca A. García Grajeda, Daniel Glossman-Mitnik
Publikováno v:
Crystals, Vol 12, Iss 6, p 783 (2022)
8-Hydroxyquinolin-5-sulfonic acid (8HQSA) was combined with 3-pyridineboronic acid (3PBA) or 4-pyridineboronic acid (4PBA) to give two zwitterionic monoboron complexes in crystalline form. The compounds were characterized by elemental analysis, singl
Externí odkaz:
https://doaj.org/article/85bc0002531e44ecb2580a0909bdd593
Publikováno v:
Marine Drugs, Vol 20, Iss 2, p 97 (2022)
As a continuation of our research on the chemical reactivity, pharmacokinetics and ADMET properties of cyclopeptides of marine origin with potential therapeutic abilities, in this work our already presented integrated molecular modeling protocol has
Externí odkaz:
https://doaj.org/article/800a23c027334805ae040ac29d7d0b95
Publikováno v:
Molecules, Vol 25, Iss 18, p 4158 (2020)
A methodology based on the concepts that arise from Density Functional Theory named Conceptual Density Functional Theory (CDFT) was chosen for the calculation of some global and local reactivity descriptors of the Discodermins A–H family of marine
Externí odkaz:
https://doaj.org/article/cdcc8455ca1f4f6c9a5297cfed142351
Publikováno v:
Marine Drugs, Vol 18, Iss 9, p 478 (2020)
This work presents the results of a computational study of the chemical reactivity and bioactivity properties of the members of the theopapuamides A-D family of marine peptides by making use of our proposed methodology named Computational Peptidology
Externí odkaz:
https://doaj.org/article/2ae9869d98b94fa19b615e95fb08929f
Publikováno v:
Molecules, Vol 25, Iss 16, p 3670 (2020)
Eight novel metal-free organic sensitizers were proposed for dye-sensitized solar cells (DSSCs), theoretically calculated and studied via density functional theory with D-π-A structure. These proposals were formed to study the effect of novel π-bri
Externí odkaz:
https://doaj.org/article/b47b992215e14d568d83346724d73332
Autor:
Juan Frau, Daniel Glossman-Mitnik
Publikováno v:
Frontiers in Chemistry, Vol 6 (2018)
This computational study assessed eight fixed RSH (range-separated hybrid) density functionals that include CAM-B3LYP, LC-ωPBE, M11, MN12SX, N12SX, ωB97, ωB97X, and ωB97XD related to the Def2TZVP basis sets together with the SMD solvation model i
Externí odkaz:
https://doaj.org/article/8ee06265944e4b3dbd83b1e1801a271a
Publikováno v:
Molecules, Vol 24, Iss 15, p 2707 (2019)
Virotoxins are monocyclic peptides formed by at least five different compounds: alaviroidin, viroisin, deoxoviroisin, viroidin and deoxovirodin. These are toxic peptides singularly found in Amanita virosa mushrooms. Here we perform computational stud
Externí odkaz:
https://doaj.org/article/1e13ad6872fc45f993be1a4078d5ca67
Autor:
Jorge Almaral-Sánchez, Daniel Glossman-Mitnik, Norma Flores-Holguín, José Castorena-González, Jesús Baldenebro-López
Publikováno v:
International Journal of Molecular Sciences, Vol 13, Iss 12, Pp 16005-16019 (2012)
In this work, we studied a copper complex-based dye, which is proposed for potential photovoltaic applications and is named Cu (I) biquinoline dye. Results of electron affinities and ionization potentials have been used for the correlation between di
Externí odkaz:
https://doaj.org/article/72c2967595ba4563b1b5b2c7820b18b7