Mostrando 4 resultados de: 4
Filtros aplicados
Subtipo de publicación
Article(4)
Publisher
Journal of Chemical Information and Computer Sciences(1)
Journal of Computational Chemistry(1)
Journal of Molecular Graphics and Modelling(1)
QSAR and Combinatorial Science(1)
Origen
scopus(4)
Application of promolecular ASA densities to graphical representation of density functions of macromolecular systems
ArticleAbstract: In this article we report the application of the Promolecular Atomic Shell Approximation (PromoleculPalabras claves:ASA, density function, Graphical representation, Macromolecular systems, MIDCOs, Promolecular densitiesAutores:Gironés X., Mezey P., Ramón Carbö-D̈orcaFuentes:scopusModelling toxicity using molecular quantum similarity measures
ArticleAbstract: In this work, a general procedure for the application of Molecular Quantum Similarity Measures (MQSMPalabras claves:Aquatic toxicity, PLS, QSTR, Quantum Similarity, TGSAAutores: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:scopusTGSA-Flex: Extending the Capabilities of the Topo-Geometrical Superposition Algorithm to Handle Flexible Molecules
ArticleAbstract: In this work, an extension of the already studied Topo-Geometrical Superposition Approach (TGSA) isPalabras claves:Computer program, Flexibility, Flexible alignment, Molecular superposition, Rotary bonds, TGSA, Topo-geometrical approachAutores:Gironés X., Ramón Carbö-D̈orcaFuentes:scopus