http://repositorio.usfq.edu.ec/handle/23000/7753 Tue, 04 Nov 2025 09:08:31 GMT 2025-11-04T09:08:31Z http://repositorio.usfq.edu.ec/handle/23000/10951 Title: Nuevos descriptores 3D macromoleculares algebraicos para QSA(F)R / similitud en proteínas Authors: Terán Zavala, Julio Enrique Abstract: En el presente trabajo se propone una nueva familia de descriptores moleculares tridimensionales geométricos para proteínas, basados en conceptos del álgebra lineal y multi-lineal, mediante el uso de formas algebraicas 2-lineales (lineal, bilineal y cuadrática) y 3-lineales (trilineal, trilineal cúbica, trilineal cuadrática bilineal, trilineal lineal y trilineal bilineal) como casos específicos de las formas algebraicas N-lineales... Description: In this work, a new type of tridimensional geometrical molecular descriptors for proteins is proposed. These descriptors make use of various linear and multilinear algebra concepts by applying 2-linear (linear, quadratic and bilinear) and 3-linear (trilinear, trilinear cubic, trilinear quadratic bilinear, trilinear linear and trilinear bilinear) forms as specific cases of the N-linear algebraic forms... Mon, 01 Jan 2018 00:00:00 GMT http://repositorio.usfq.edu.ec/handle/23000/10951 2018-01-01T00:00:00Z http://repositorio.usfq.edu.ec/handle/23000/7906 Title: On the separation of the information content of the Fermi and Coulomb holes and their influence on the electronic properties of molecular systems Authors: Becerra Puebla, Marcos Vinicio Abstract: En este artículo, se utilizan dos funciones de la teoría de la información como una medida de los huecos de Fermi y Coulomb para electrones del mismo espín. El primero es el contenido de la información del hueco de Intercambio–Correlación (χXC), calculado con la divergencia de Kullback–Leibler usando la densidad de pares condicional respecto a la probabilidad marginal... Description: In this paper, two information-based functions are employed as a real space measure of the Fermi and Coulomb holes for same-spin electrons. The first one is the information content of the Exchange-Correlation hole, calculated from the Kullback–Leibler divergence of the same-spin conditional pair density respect to the marginal probability (χXC). As reported previously, χXC, can be used to reveal the regions of the space associated to the classical electron pair model... Mon, 01 Jan 2018 00:00:00 GMT http://repositorio.usfq.edu.ec/handle/23000/7906 2018-01-01T00:00:00Z http://repositorio.usfq.edu.ec/handle/23000/7850 Title: Interaction of ZIKV NS5 and STAT2 examined by molecular modeling, docking and simulations studies Authors: Armijos Capa, Ángel Gerardo Abstract: El virus ZIKA (ZIKV) codifica para la proteína NS5, la cual se conoce como un anatagonísta potente y específico de la señalización de interfetón (INF). ZIKV NS5, se ha asociado con la degradación proteosomal del transductor de señal y el activador de la transcripción 2 (STAT2), aunque el mecanismo completo aún se desconoce ya que los estudios experimentales sugieren que dominios diferentes a Mtase contribuyen a la degradacion. Description: The ZIKA virus (ZIKV) codes for the NS5 protein, which is known as a potent anatagonist specific for interphase signaling (INF). ZIKV NS5 has been associated with proteasomal degradation of the signal transducer and activator of transcription 2 (STAT2), although the complete mechanism is still unknown as experimental studies suggest that domains other than Mtase contribute to degradation. Mon, 01 Jan 2018 00:00:00 GMT http://repositorio.usfq.edu.ec/handle/23000/7850 2018-01-01T00:00:00Z http://repositorio.usfq.edu.ec/handle/23000/7840 Title: Theoretical study of the mechanism of 2,5-diketopiperazine formation during pyrolysis of proline Authors: Cervantes Velásquez, Cristian Abstract: El mecanismo de formación de 2,5-dicetopiperazina tras la pirólisis de prolina a 300ºC se estudió teóricamente mediante cálculos de DFT (wB97XD / 6-311g (d, p)). Todos los estados de transición y las estructuras de energía mínima involucradas se optimizaron, y los parámetros termodinámicos se estimaron teóricamente ... Description: The mechanism of formation of 2,5-diketopiperazine upon pyrolysis of proline at 300ºC was theoretically studied by means of DFT calculations (wB97XD/6-311g(d,p)). All transition states and minimum energy structures involved were optimized, and thermodynamic parameters were theoretically estimated... Mon, 01 Jan 2018 00:00:00 GMT http://repositorio.usfq.edu.ec/handle/23000/7840 2018-01-01T00:00:00Z