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81.
Aurélien Deya Massimiliano Gubinelli Martina Hofmanová Samy Tindel 《Journal of Functional Analysis》2019,276(12):3577-3645
We introduce a general weak formulation for PDEs driven by rough paths, as well as a new strategy to prove well-posedness. Our procedure is based on a combination of fundamental a priori estimates with (rough) Gronwall-type arguments. In particular this approach does not rely on any sort of transformation formula (flow transformation, Feynman–Kac representation formula etc.) and is therefore rather flexible. As an application, we study conservation laws driven by rough paths establishing well–posedness for the corresponding kinetic formulation. 相似文献
82.
In this paper, we propose a two-phased local search for vertex coloring. The algorithm alternately executes two closely interacting functionalities, i.e., a stochastic and a deterministic local search. The stochastic phase is basically based on biased random sampling that, according to a probability matrix storing the probability a vertex can be assigned to a color, iteratively constructs feasible colorings. The deterministic phase, instead, consists in assigning sequentially, according to a given ordering, each vertex to the color which causes the lowest increase of the solution penalty, and then, when the schedule is constructed, swap operations are executed to improve the performance. The interaction between the two phases is implemented by tunnelling information of what happened during a phase to the successive ones. Beyond the algorithm scheme, the novelty of the approach stems from the fact that the objective function is not minimizing the number of colors but a new penalty function. The proposed approach is tested on known benchmarks for the studied problem available on the public domain. From a comparison to the state of the art it appears that the proposed approach is robust and is able to achieve best known results. 相似文献
83.
A flow enthalpimeter suitable for all flow injection manifolds is described. The apparatus includes the injection valve immersed in an equilibration water bath which improves sensitivity and sampling rate. Detection limits for quantitation of hydrochloric acid range from 0.4 to 0.07 mM at 80–90 samples per hour. 相似文献
84.
Two novel azulene chromophores 1 and 2 were synthesized to study dynamics of ultrafast electron injection at the interface of TiO2 semiconductor nanoparticles. Fluorescence quenching was observed upon binding. 相似文献
85.
Roccatano D Sbardella G Aschi M Amicosante G Bossa C Di Nola A Mazza F 《Journal of computer-aided molecular design》2005,19(5):329-340
The dynamical aspects of the fully hydrated TEM-1 β-lactamase have been determined by a 5 ns Molecular Dynamics simulation.
Starting from the crystallographic coordinates, the protein shows a relaxation in water with an overall root mean square deviation
from the crystal structure increasing up to 0.17 nm, within the first nanosecond. Then a plateau is reached and the molecule
fluctuates around an equilibrium conformation. The results obtained in the first nanosecond are in agreement with those of
a previous simulation (Diaz et al., J. Am. Chem. Soc., (2003) 125, 672–684). The successive equilibrium conformation in solution
shows an increased mobility characterized by the following aspects. A flap-like translational motion anchores the Ω-loop to
the body of the enzyme. A relevant part of the backbone dynamics implies a rotational motion of one domain relative to the
other. The water molecules in the active site can exchange with different residence times. The H-bonding networks formed by
the catalytic residues are frequently interrupted by water molecules that could favour proton transfer reactions. An additional
simulation, where the aspartyl dyad D214–D233 was considered fully deprotonated, shows that the active site is destabilized. 相似文献
86.
The generation of the lithium, sodium and potassium enolates of cyclohexanone using LiH, NaH and KH has been investigated. The utilization of macrocyclic ligands (which selectively complex the metal cation) activated the alkaline hydride reagent. However, the most dramatic effect was the activation of the enolate, enabling proton abstraction from the solvent. 相似文献
87.
Crown ether macrocycle 1 including a zinc-salophen unit is obtained via a de novo synthetic design to give a potential pH-driven two-stationed wheel component of [2]-pseudorotaxane systems. 相似文献
88.
89.
Amadei A D'Alessandro M Paci M Di Nola A Aschi M 《The journal of physical chemistry. B》2006,110(14):7538-7544
In this paper, we investigate the effects of a point mutation on the enzymatic activity of copper-zinc superoxide dismutase, which we recently studied in detail by means of a theoretical-computational procedure. Comparison of the reactivity of the initial catalytic steps in this mutant (G93A mutation far from the active site) with our previous data, reveals the beautiful mechanical-dynamical architecture of the enzyme, altered by such an apparently irrelevant mutation. Finally, our results suggest a possible atomic-molecular-based explanation for the mutant-pathology correlation, in line with the most recent experimental data. 相似文献
90.
Cavallini M Gomez-Segura J Albonetti C Ruiz-Molina D Veciana J Biscarini F 《The journal of physical chemistry. B》2006,110(24):11607-11610
We report a new patterning process which takes place as a result of demixing of a binary polymer/solute mixture. An efficient, sustainable approach for ordering nanosized rings of so-called single molecule magnets (SMMs) is thus provided. It exploits the self-organization process in which SMM patterned film evolves to a spatially correlated pattern of nanosized rings. At long time, the anisotropic patterning of the film drives the ring to coalesce, into parallel lines of nanometric width. 相似文献