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Sanjurjo Emilio Naya Miguel Ángel Blanco-Claraco José Luis Torres-Moreno José Luis Giménez-Fernández Antonio 《Nonlinear dynamics》2017,88(3):1935-1951
Nonlinear Dynamics - Multibody simulations are already used in many industries to speed up the development of new products. However, improvements in multibody formulations and the continuous... 相似文献
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Madeline J. Simpson Horacio Poblete May Griffith Emilio I. Alarcon Juan C. Scaiano 《Photochemistry and photobiology》2013,89(6):1433-1441
The role of recombinant Type‐I human collagen in the free form or forming AgNP@collagen on the photophysical and photochemical behavior of rose Bengal was analyzed. The formation of dye aggregates on the protein surface was experimentally observed and corroborated by docking calculations. The formation of such aggregates is believed to change the main oxidative mechanism from Type‐II (singlet oxygen) to Type‐I (free radical) photosensitization. Remarkably, the presence of AgNP in the form of AgNP@collagen altered the dynamics of dye triplet deactivation, effectively preventing the dye degradation and reducing the extent of protein crosslinked. Both crosslinked rHC and AgNP@collagen were able to support fibroblasts proliferation, but only the material containing silver was resistant to S. epidermidis infection. 相似文献
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Antonio Doménech-Carbó Monserrat Lastras Francisco Rodríguez Emilio Cano Juan Piquero-Cilla Laura Osete-Cortina 《Journal of Solid State Electrochemistry》2014,18(2):399-409
A methodology for monitoring washing procedures applied to stabilize archaeological iron is described. It is based on the combination of voltammetry of microparticles (VMP) with electrochemical impedance spectroscopy (EIS). A semi-empirical approach is used where the impedances at low and high frequencies were related with the fraction areas of passive and corrosion layers generated during the stabilizing treatment, the thickness, and the porosity of the corrosion layer. The variation of such parameters with the time of washing was determined from EIS data for four types of desalination procedures using concentrated NaOH and/or Na2SO3 aqueous solutions on archaeological iron artifacts. After 2 months of treatment, EIS data indicate that an essentially identical “stable” state was attained in all cases, as confirmed by the formation of a passive magnetite layer identified in VMP measurements while the rate of variation of corroded surface and porosity at short washing times varied significantly from one stabilization procedure to another. 相似文献
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Probing the CH⋅⋅⋅π Weak Hydrogen Bond in Anesthetic Binding: The Sevoflurane–Benzene Cluster 下载免费PDF全文
Nathan A. Seifert Dr. Daniel P. Zaleski Dr. Cristóbal Pérez Dr. Justin L. Neill Prof. Brooks H. Pate Montserrat Vallejo‐López Prof. Alberto Lesarri Dr. Emilio J. Cocinero Prof. Fernando Castaño Prof. Isabelle Kleiner 《Angewandte Chemie (International ed. in English)》2014,53(12):3210-3213
Cooperativity between weak hydrogen bonds can be revealed in molecular clusters isolated in the gas phase. Here we examine the structure, internal dynamics, and origin of the weak intermolecular forces between sevoflurane and a benzene molecule, using multi‐isotopic broadband rotational spectra. This heterodimer is held together by a primary C? H???π hydrogen bond, assisted by multiple weak C? H???F interactions. The multiple nonbonding forces hinder the internal rotation of benzene around the isopropyl C? H bond in sevoflurane, producing detectable quantum tunneling effects in the rotational spectrum. 相似文献
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Dr. Helena Isla Dr. Emilio M. Pérez Prof. Dr. Nazario Martín 《Angewandte Chemie (International ed. in English)》2014,53(22):5629-5633
Supramolecular polymers based on dispersion forces typically show lower molecular weights (MW) than those based on hydrogen bonding or metal–ligand coordination. We present the synthesis and self‐assembling properties of a monomer featuring two complementary units, a C60 derivative and an exTTF‐based macrocycle, that interact mainly through π–π, charge‐transfer, and van der Waals interactions. Thanks to the preorganization in the host part, a remarkable log Ka=5.1±0.5 in CHCl3 at room temperature is determined for the host–guest couple. In accordance with the large binding constant, the monomer self‐assembles in the gas phase, in solution, and in the solid state to form linear supramolecular polymers with a very high degree of polymerization. A MW above 150 kDa has been found experimentally in solution, while in the solid state the monomer forms extraordinarily long, straight, and uniform fibers with lengths reaching several microns. 相似文献
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Rodrigo D. Tosso Oscar Parravicini M. Natalia C. Zarycz Emilio Angelina Marcela Vettorazzi Nélida Peruchena Sebastián Andujar Ricardo D. Enriz 《Journal of computational chemistry》2020,41(21):1898-1911
We report an exhaustive conformational and electronic study on dopamine (DA) interacting with the D2 dopamine receptor (D2DR). For the first time, the complete surface of the conformational potential energy of the complex DA/D2DR is reported. Such a surface was obtained through the use of QM/MM calculations. A detailed study of the molecular interactions that stabilize and destabilize the different molecular complexes was carried out using two techniques: Quantum Theory of Atoms in Molecules computations and nuclear magnetic shielding constants calculations. A comparative study of the behavior of DA in the gas phase, aqueous solution, and in the active site of D2DR has allowed us to evaluate the degree of deformation suffered by the ligand and, therefore, analyze how rustic are the lock-key model and the induced fit theory in this case. Our results allow us to propose one of the conformations obtained as the “biologically relevant” conformation of DA when it is interacting with the D2DR. 相似文献