Mostrando 6 resultados de: 6
Filtros aplicados
Subtipo de publicación
Article(6)
Publisher
Journal of Computer-Aided Molecular Design(2)
Journal of Chemical Information and Computer Sciences(1)
Journal of Computational Chemistry(1)
Journal of Molecular Graphics and Modelling(1)
Journal of Physical Organic Chemistry(1)
Área de conocimiento
Relación cuantitativa estructura-actividad(3)
Química teórica(2)
Ciencia de materiales(1)
Ciencias de la computación(1)
Farmacología(1)
Origen
scopus(6)
A comparative study of isodensity surfaces using ab initio and ASA density functions
ArticleAbstract: In this article, we report a visual comparison between several of the available methods for construcPalabras claves:Ab initio densities, Atomic shell approximation densities, Marching cubes algorithm, Molecular quantum similarity measures, Promolecular densitiesAutores:Amat L., Gironés X., Ramón Carbö-D̈orcaFuentes:scopusMolecular quantum similarity measures as an alternative to log P values in QSAR studies
ArticleAbstract: A new molecular descriptor of hydrophobicity based on molecular quantum similarity measures (MQSM),Palabras claves:1-octanol/water partition coefficient, Atomic shell approximation, Molecular quantum similarity measures, Promolecular densities, QSARAutores:Amat L., Ponec R., Ramón Carbö-D̈orcaFuentes:scopusMolecular quantum similarity measures tuned 3D QSAR: An antitumoral family validation study
ArticleAbstract: In this work, a new methodology to construct a tuned QSAR model is presented, which is based on a coPalabras claves:Atomic shell approximation, Camptothecin analogues, Carbó index, Classical scaling analysis, Convex sets, DNA topoisomerase-I, Molecular quantum similarity measures, Promolecular densities, Similarity matrices, Tuned 3D QSARAutores:Amat L., Besalu E., Ramón Carbö-D̈orca, Robert D.Fuentes:scopusMolecular basis of quantitative structure-properties relationships (QSPR): A quantum similarity approach
ArticleAbstract: Since the dawn of quantitative structure-properties relationships (QSPR), empirical parameters relatPalabras claves:Log P, Molecular quantum similarity measures, Quantitative structure- properties relationships (QSPR), Substituent effectAutores:Amat L., Ponec R., Ramón Carbö-D̈orcaFuentes:scopusUse of electron electron-repulsion energy as a molecular descriptor in QSAR and QSPR studies
ArticleAbstract: Electron-electron repulsion energy (<V(ee)>) is presented as a new molecular descriptor to be employPalabras claves:Electron-electron repulsion energy, molecular descriptor, Molecular quantum similarity measures, QSAR, QSPRAutores:Amat L., Gironés X., Ramón Carbö-D̈orca, Robert D.Fuentes:scopusQuantum similarity approach to LFER: Substituent and solvent effects on the acidities of carboxylic acids
ArticleAbstract: Quantum similarity measures were used to estimate dissociation constants for acid-base equilibria. IPalabras claves:Acid dissociation constant, Atomic shell approximation, LFER, Molecular quantum similarity measures, Promolecular densitiesAutores:Amat L., Ponec R., Ramón Carbö-D̈orcaFuentes:scopus