Documentos de Robert D. | REDI

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Mostrando 10 resultados de: 15

Subtipo de publicación

Publisher

Journal of Chemical Information and Computer Sciences(5)

Journal of Computer-Aided Molecular Design(3)

International Journal of Quantum Chemistry(2)

Journal of Computational Chemistry(1)

Journal of Mathematical Chemistry(1)

Área temáticas

Química analítica(7)

Química física(7)

Química orgánica(3)

Física moderna(2)

Química inorgánica(2)

Área de conocimiento

Relación cuantitativa estructura-actividad(7)

Química teórica(5)

Mecánica cuántica(3)

Biología molecular(2)

Objetivos de Desarrollo Sostenible

ODS 9: Industria, innovación e infraestructura(14)

ODS 3: Salud y bienestar(11)

ODS 12: Producción y consumo responsables(8)

ODS 17: Alianzas para lograr los objetivos(5)

ODS 4: Educación de calidad(2)

Año de Publicación

Origen

Palabras Claves

Density functions(3)

Atomic Shell Approximation (ASA) density functions(2)

Carbó index(2)

Facet diagrams for quantum similarity data

Abstract: The objective of this work is to demonstrate that an appropriate treatment of quantum similarity mat

Palabras claves:

Atomic Shell Approximation (ASA) density functions, Carbó index, Classical scaling, Cramer steroids, Facet theory, Quantitative structure-activity relationships (QSAR), Quantum Similarity, Toxicity

Gironés X., Ramón Carbö-D̈orca, Robert D.

General Trends in Atomic and Nuclear Quantum Similarity Measures

Abstract: Simple and accurate relationships between atomic and nuclear quantum similarity measures and their c

Palabras claves:

Density functions, Quantum similarity measures

Ramón Carbö-D̈orca, Robert D.

A formal comparison between molecular quantum similarity measures and indices

Abstract: In this paper two methods are described to establish a formal comparison between different molecular

Palabras claves:

Ramón Carbö-D̈orca, Robert D.

Analyzing the triple density molecular quantum similarity measures with the INDSCAL model

Abstract: This work proposes a statistical interpretation of the Triple Density quantum similarity measures, a

Palabras claves:

Ramón Carbö-D̈orca, Robert D.

On the extension of quantum similarity to atomic nuclei: Nuclear quantum similarity

Abstract: Quantum similarity is a useful tool to establish comparisons between elements of a quantum object se

Palabras claves:

Ramón Carbö-D̈orca, Robert D.

Structure-property relationships in nuclei. Prediction of the binding energy per nucleon using a quantum similarity approach

Abstract: The binding energy per nucleon of a system of 73 stable nuclei is was predicted by means of a multil

Palabras claves:

Ramón Carbö-D̈orca, Robert D.

Structure-toxicity relationships of polycyclic aromatic hydrocarbons using molecular quantum similarity

Abstract: The establishment of quantitative structure-activity relationship (QSAR) models for the toxicity of

Palabras 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)

Gallegos A., Gironés X., Ramón Carbö-D̈orca, Robert D.

Molecular quantum similarity measures as descriptors for quantum QSAR

Abstract: Molecular quantum similarity establishes quantitative similarity measures between molecular structur

Palabras claves:

Density functions, Electron-electron interaction energy, Molecular quantum similarity, QSAR

Gironés X., Ramón Carbö-D̈orca, Robert D.

Molecular quantum similarity measures tuned 3D QSAR: An antitumoral family validation study

Abstract: In this work, a new methodology to construct a tuned QSAR model is presented, which is based on a co

Palabras 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 QSAR

Amat L., Besalu E., Ramón Carbö-D̈orca, Robert D.

Quantification of the Influence of Single-Point Mutations on Haloalkane Dehalogenase Activity: A Molecular Quantum Similarity Study

Abstract: Controlled modifications in certain protein amino acid residues can lead to changes in their functio

Palabras claves:

Gironés X., Ramón Carbö-D̈orca, Robert D.