Search results for "force"
showing 10 items of 3423 documents
Crystal structure and magnetic properties of Cu(TIM)CuBr4: An alternating site-alternating exchange chain system
2007
Abstract The title compound, Cu(TIM)CuBr4 (where TIM is a macrocycle ligand) is a member of the Cu(TIM)MX4 family, which contains linear chain structures with ⋯ Cu ⋯ X – M – X ⋯ Cu ⋯ X – M - ⋯ linkages. This chain structure defines an alternating exchange/alternating site 1d system. For M=Cu, alternating FM/AFM chains are formed with JFM>| JAFM|. Structural and magnetic data are presented, along with an analysis of the exchange pathways.
Comparative computational analysis of different active site conformations and substrates in a chalcone isomerase catalyzed reaction.
2006
Chalcone isomerase catalyzes the transformation of chalcones to flavanones. We present a computational study of the rate-limiting chemical step, an intramolecular Michael addition of a 2'-oxyanion to the alpha,beta-double bound. By using quantum mechanical/molecular mechanical hybrid methods we traced the free-energy profiles associated with the reaction of two different substrates (chalcone and 6'-deoxychalcone) in two different conformations of the active site that are described in the different crystallographic structures available. We have obtained significant differences (about 4 kcal/mol) in the free-energy barriers calculated for the two active sites. According to our results, the ac…
Capitolo VIII della Carta dell’ONU e modelli di azione militare regionale
2019
This contribution deals with relations between regional organizations and the UN Security Council under Chapter VIII of the UN Charter. In this respect, the most recent trends are a shift from subsidiarity to a more equal partnership between these two subjects. The two models of action by delegation or authorization of the Security Council are in fact autonomous. This is demonstrated by the preparatory works of the UN Charter and subsequent practice. The model of authorized regional action enriches the range of instruments that the United Nations Charter provides for the maintenance of peace and collective security.
Role of hydrophobic forces in bilayer adhesion and fusion.
1992
With the aim of gaining more insight into the forces and molecular mechanisms associated with bilayer adhesion and fusion, the surface forces apparatus (SFA) was used for measuring the forces and deformations of interacting supported lipid bilayers. Concerning adhesion, we find that the adhesion between two bilayers can be progressively increased by up to two orders of magnitude if they are stressed to expose more hydrophobic groups. Concerning fusion, we find that the most important force leading to direct fusion is the hydrophobic attraction acting between the (exposed) hydrophobic interiors of bilayers; however, the occurrence of fusion is not simply related to the strength of the attrac…
Plasmonic Resonant Nanoantennas Induce Changes in the Shape and the Intensity of Infrared Spectra of Phospholipids.
2021
Surface enhanced infrared absorption spectroscopic studies (SEIRAS) as a technique to study biological molecules in extremely low concentrations is greatly evolving. In order to use the technique for identification of the structure and interactions of such biological molecules, it is necessary to identify the effects of the plasmonic electric-field enhancement on the spectral signature. In this study the spectral properties of 1,2-Dipalmitoyl-sn-glycero-3 phosphothioethanol (DPPTE) phospholipid immobilized on gold nanoantennas, specifically designed to enhance the vibrational fingerprints of lipid molecules were studied. An AFM study demonstrates an organization of the DPPTE phospholipid in…
Nuclear quantum effects in liquid water from path-integral simulations using anab initioforce-matching approach
2014
We have applied path integral simulations, in combination with new ab initio based water potentials, to investigate nuclear quantum effects in liquid water. Because direct ab initio path integral simulations are computationally expensive, a flexible water model is parameterized by force-matching to density functional theory-based molecular dynamics simulations. The resulting effective potentials provide an inexpensive replacement for direct ab inito molecular dynamics simulations and allow efficient simulation of nuclear quantum effects. Static and dynamic properties of liquid water at ambient conditions are presented and the role of nuclear quantum effects, exchange-correlation functionals…
Soft-Chemical Growth ofγ-FeO(OH) Films on Self-Assembled Monolayers of Substituted Alkylthiols on Gold(111)
1999
Charged supramolecular assemblies of surfactant molecules in gas phase
2015
The aim of this review is to critically analyze recent literature on charged supramolecular assemblies formed by surfactant molecules in gas phase. Apart our specific interest on this research area, the stimuli to undertake the task arise from the widespread theoretical and applicative benefits emerging from a comprehensive view of this topic. In fact, the study of the formation, stability, and physicochemical peculiarities of non-covalent assemblies of surfactant molecules in gas phase allows to unveil interesting aspects such as the role of attractive, repulsive, and steric intermolecular interactions as driving force of supramolecular organization in absence of interactions with surround…
Effects of substitutions on cyclopentadienyl rings in complexes with molybdenum-mercury bonds. 95Mo and 199Hg NMR studies
1995
NMR data for 95Mo and 199Hg nuclei have been obtained for new di- and trimetallic complexes Cp′(CO)3MoHgX containing molybdenum-mercury bonds and bulky and/or potentially bifunctional substituted cyclopentadienyl ligands; Cp′=C5HMe2Ph2, C5Me4Bz, C5Bz5, C5H4PPh2 and C5Me4PPh2 (Bz=CH2C6H5; Me =CH3; Ph=C6H5); X=Cp′(CO)3Mo, Cl, Br, 1, SCN. They are discussed within the context of our earlier results reported for analogous complexes with the cyclopentadienyl ligands bearing methyl groups. With the exception of phenyl substituted rings, a rather narrow range of 95Mo chemical shifts is found for the compounds with the same number of different substituents on cyclopentadienyl ligands. An outstandin…