Mostrando 4 resultados de: 4
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Journal of Computer-Aided Molecular Design(2)
Croatica Chemica Acta(1)
Journal of Computational Chemistry(1)
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Descubrimiento de fármacos(1)
Farmacología(1)
Ingeniería química(1)
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scopus(4)
Antimalarial activity of synthetic 1,2,4-trioxanes and cyclic peroxy ketals, a quantum similarity study
ArticleAbstract: In this work, the antimalarial activity of two series of 20 and 7 synthetic 1,2,4-trioxanes and a sePalabras claves:1,2,4-trioxanes, Artemisinin, MALARIA, MQSM, Peroxy ketals, Plasmodium falciparum, QSAR, Quantum SimilarityAutores:Gallegos A., Gironés X., Ramón Carbö-D̈orcaFuentes:scopusGeneralized polansky index as an aromaticity measure in polycyclic aromatic hydrocarbons
Conference ObjectAbstract: In this work, the ideas of molecular quantum similarity are used to generalize the Polansky similariPalabras claves:Aromaticity, NOEL, Polansky, Quantum SimilarityAutores:Bultinck P., Fias S., Gallegos A., Ponec R., Ramón Carbö-D̈orca, Van Damme S.Fuentes:scopusMaximal probability domains in linear molecules
ArticleAbstract: Regions of space are defined to maximize the probability to find a given number of electrons within.Palabras claves:Linear molecules; electron localization function (ELF), Maximal probability domainsAutores:Cancès E., Gallegos A., Lodier F., Ramón Carbö-D̈orca, Savin A.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