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Puerto Serrano, Spain

Ramos J.,GEMPPO | Cruz V.L.,GEMPPO | Martinez-Salazar J.,GEMPPO | Mikael B.,University of Seville | And 2 more authors.
Journal of Polymer Science, Part A: Polymer Chemistry | Year: 2010

The present computational study was designed to study the polymerization of ethylene catalyzed by a new Nibased PymNox organometallic compound. Recently, we have synthesized and tested the behavior of this type of catalyst in olefin polymerization. It has been experimentally observed that the unsubstltuted catalyst Ni2 (aldimino PymNox catalyst) is less active than the methyl substituted Ni1 (acetaldimino PymNox catalyst) analogue. The reactivity of both catalysts was examined using density functional theory (DFT) models. Our results indicate that the methyl substituted NH introduces some additional steric hindrance that probably renders a more suitable catalyst conformation for the monomer incorporation. © 2010 Wilev Periodicals, Inc. Source


Ramos J.,GEMPPO | Cruz V.L.,GEMPPO | Martinez-Salazar J.,GEMPPO | Campillo N.E.,Institute Quimica Medica | Paez J.A.,Institute Quimica Medica
Physical Chemistry Chemical Physics | Year: 2011

Cannabinoid receptors CB1 and CB2 are a striking class of transmembrane proteins involved in a high number of important biological processes. In spite of the inherent similarity (40% in aminoacid sequence) these receptors are found in different cell environments. In addition to this, CB1 activity has been intimately associated with lipid rafts whereas CB2 has not. In this work we have performed a 50 nanosecond molecular dynamics simulation of the inactive conformations of both receptors inserted in a POPC lipid bilayer. Although in both cases the overall protein structure is maintained along the entire simulation we have found important differences in the protein-lipid interaction. While CB1 tends to distort the lipid bilayer regularity, especially in the extracellular moiety, CB2 has a minor influence on the lipid distribution along the plane of the bilayer. This observation is consistent with some experimental facts observed in these cannabinoid receptors with regard to lipid/protein interaction. © the Owner Societies 2011. Source

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