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scopus(9)
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: Theory and applications
ReviewAbstract:Palabras claves:Autores:Bultinck P., Gironés X., Ramón Carbö-D̈orcaFuentes:scopusModeling Antimalarial Activity: Application of Kinetic Energy Density Quantum Similarity Measures as Descriptors in QSAR
ArticleAbstract: In this work, is studied the application, within a quantum similarity framework, of the recently desPalabras claves:Autores:Gallegos A., Gironés X., 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:scopusUsing molecular quantum similarity measures under stochastic transformation to describe physical properties of molecular systems
ArticleAbstract: The application of molecular quantum similarity measures (MQSM) to correlate physicochemical propertPalabras claves:Autores:Gironés X., Ramón Carbö-D̈orcaFuentes:scopusQuantification of the Influence of Single-Point Mutations on Haloalkane Dehalogenase Activity: A Molecular Quantum Similarity Study
ArticleAbstract: Controlled modifications in certain protein amino acid residues can lead to changes in their functioPalabras claves:Autores: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:scopusStructure-toxicity relationships of polycyclic aromatic hydrocarbons using molecular quantum similarity
ArticleAbstract: The establishment of quantitative structure-activity relationship (QSAR) models for the toxicity ofPalabras claves:Atomic Shell Approximation (ASA) density functions, Carcinogenic activity, Molecular quantum similarity measures (MQSM), Percutaneous absorption, Polycyclic aromatic hydrocarbons (PAHs), Quantitative structure-activity relationships (QSAR)Autores:Gallegos A., Gironés X., Ramón Carbö-D̈orca, Robert D.Fuentes:scopus