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International Journal of Quantum Chemistry(2)
Journal of Chemical Information and Computer Sciences(1)
Journal of Computer-Aided Molecular Design(1)
Journal of Molecular Structure: THEOCHEM(1)
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General Trends in Atomic and Nuclear Quantum Similarity Measures
ArticleAbstract: Simple and accurate relationships between atomic and nuclear quantum similarity measures and their cPalabras claves:Density functions, Quantum similarity measuresAutores:Ramón Carbö-D̈orca, Robert D.Fuentes: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: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:scopusQuantum similarity QSAR: Study of inhibitors binding to thrombin, trypsin, and factor Xa, including a comparison with CoMFA and CoMSIA methods
ArticleAbstract: Descriptors derived from molecular quantum similarity (MQS) theory were used to construct three-dimePalabras claves:Autores:Amat L., Ramón Carbö-D̈orca, Robert D.Fuentes:scopus