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Journal of Chemical Information and Computer Sciences(6)
Journal of Computational Chemistry(4)
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International Journal of Quantum Chemistry(2)
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Classification of reaction pathways via momentum-space and quantum molecular similarity measures
ArticleAbstract: For four rearrangement reactions, we evaluate (i) values of the moments of momentum <pn>(-2 ≤ n ≤ +1Palabras claves:Autores:Allan N.L., Amat L., Cooper D.L., Ramón Carbö-D̈orcaFuentes:scopusA 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:scopusApplication of molecular quantum similarity to QSAR
ArticleAbstract: Molecular Quantum Similarity Measures (MQSM), which allow quantitative comparison between molecularPalabras claves:Baker triazines, Carbó index, Indole derivatives, Non-branched alkanes, QSAR, QSPR, Quantum Molecular Similarity MeasuresAutores:Amat L., Besalu E., Fradera X., Ramón Carbö-D̈orcaFuentes:scopusFitted electronic density functions from H to Rn for use in quantum similarity measures: cis-diaittmine-dichloroplatinum(II) complex as an application example
ArticleAbstract: A consistent set of fitted electronic density functions was generated for the elements from hydrogenPalabras claves:Atomic shell approximation (ASA), cis-diamminedichloroplatinum, Elementary Jacobi rotations (EJR), Promolecular density functions, Quantum similarity measures (QSM)Autores:Amat L., Ramón Carbö-D̈orcaFuentes:scopusEstimation of infinite dilution activity coefficients of organic compounds in water with neural classifiers
ArticleAbstract: A new approach is presented for the development of quantitative structure-property relations (QSPR)Palabras claves:Fuzzy-ARTMAP neural classifier, Infinite dilution activity, QSPR, Self-Organizing MapsAutores:Amat L., Arenas A., Cohen Y., Espinosa G., Ferre-Gine J., Giralt F., Gironés X., Ramón Carbö-D̈orcaFuentes:scopusMolecular electronic density fitting using elementary Jacobi rotations under atomic shell approximation
ArticleAbstract: Fitted electron density functions constitute an important step in quantum similarity studies. This fPalabras claves:Autores:Amat L., Ramón Carbö-D̈orcaFuentes:scopusMolecular quantum similarity analysis of estrogenic activity
ArticleAbstract: The main objective of this study was to evaluate the capability of 120 aromatic chemicals to bind toPalabras claves:Autores:Amat L., Cronin M.T.D., Ramón Carbö-D̈orca, Saliner A.G., Schultz T.W.Fuentes:scopusMolecular quantum similarity and the fundamentals of QSAR
ArticleAbstract: A general overview on quantum similarity and applications to QSAR is presented. The concepts regardiPalabras claves:Autores:Amat L., Besalu E., 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:scopus