Documentos de Robert D. | REDI

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Mostrando 7 resultados de: 7

Filtros aplicados

Área temáticas: "Química analítica"

Subtipo de publicación

Publisher

Journal of Chemical Information and Computer Sciences(2)

Journal of Computer-Aided Molecular Design(2)

International Journal of Quantum Chemistry(1)

Journal of Molecular Structure: THEOCHEM(1)

Nuovo Cimento della Societa Italiana di Fisica A(1)

Área temáticas

Química física(4)

Química orgánica(2)

Denominaciones y sectas de la Iglesia cristiana(1)

Educación, investigación, temas relacionados(1)

Área de conocimiento

Relación cuantitativa estructura-actividad(4)

Ciencia de materiales(2)

Química teórica(2)

Biología molecular(1)

Año de Publicación

Origen

Palabras Claves

Atomic Shell Approximation (ASA) density functions(1)

Carcinogenic activity(1)

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.

Use of electron electron-repulsion energy as a molecular descriptor in QSAR and QSPR studies

Abstract: Electron-electron repulsion energy (<V(ee)>) is presented as a new molecular descriptor to be employ

Palabras claves:

Electron-electron repulsion energy, molecular descriptor, Molecular quantum similarity measures, QSAR, QSPR

Amat L., Gironés X., 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.

Quantum mechanical origin of QSAR: Theory and applications

Abstract: In this paper, search is carried out on how to develop the formalism where quantum similarity measur

Palabras 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 semispaces

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

Quantum similarity QSAR: Study of inhibitors binding to thrombin, trypsin, and factor Xa, including a comparison with CoMFA and CoMSIA methods

Abstract: Descriptors derived from molecular quantum similarity (MQS) theory were used to construct three-dime

Palabras claves:

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

Structure-property relationships in nuclei. Pbkp_rediction 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 pbkp_redicted by means of a mu

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.