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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 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:scopusOn quantum molecular similarity measures (QMSM) and indices (QMSI)
ArticleAbstract: Quantum molecular similarity measures (QMSM) and the possibility to construct a discrete n-dimensionPalabras claves:Autores:Amat L., Besalu E., Fradera X., Ramón Carbö-D̈orcaFuentes:scopusIdentification of Active Molecular Sites Using Quantum-Self-Similarity Measures
ArticleAbstract: A novel approach to construct theoretical QSAR models is proposed. This technique, based on the systPalabras claves:Autores:Amat L., Besalu E., Ponec R., Ramón Carbö-D̈orcaFuentes: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:scopusToward a global maximization of the molecular similarity function: Superposition of two molecules
ArticleAbstract: A quantum similarity measure between two molecules is normally identified with the maximum value ofPalabras claves:Atomic shell approximation (ASA), Global maximization, Molecular alignments, Molecular quantum similarity measures (MQSM)Autores:Amat L., Constans P., 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 mechanical origin of QSAR: Theory and applications
ArticleAbstract: In this paper, search is carried out on how to develop the formalism where quantum similarity measurPalabras claves:Convex sets, Definite positive operators, Density functions, Discrete molecular representations, Electrostatic molecular potentials, Generalised Carbo index, Generalised scalar products, Kinetic energy and angular momentum density functions, p-Valued problems, QSAR, QSPR, Quantum objects, Similarity matrices, Tagged ensembles, Tagged sets, vector semispacesAutores:Amat L., Besalu E., Gironés X., Ramón Carbö-D̈orca, Robert D.Fuentes:scopusQuantum molecular similarity measures (QMSM) as a natural way leading towards a theoretical foundation of quantitative structure-properties relationships (QSPR)
ArticleAbstract: Quantum molecular similarity measures (QMSM) are succinctly described and justified as a tool to obtPalabras claves:Autores:Amat L., Besalu E., Fradera X., Ramón Carbö-D̈orcaFuentes:scopus