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981.
The study of the mechanism which is at the basis of the phenomenon of protein folding requires the knowledge of multiple folding trajectories under biological conditions. Using a biasing molecular-dynamics algorithm based on the physics of the ratchet-and-pawl system, we carry out all-atom, explicit solvent simulations of the sequence of folding events which proteins G, CI2, and ACBP undergo in evolving from the denatured to the folded state. Starting from highly disordered conformations, the algorithm allows the proteins to reach, at the price of a modest computational effort, nativelike conformations, within a root mean square deviation (RMSD) of approximately 1 A?. A scheme is developed to extract, from the myriad of events, information concerning the sequence of native contact formation and of their eventual correlation. Such an analysis indicates that all the studied proteins fold hierarchically, through pathways which, although not deterministic, are well-defined with respect to the order of contact formation. The algorithm also allows one to study unfolding, a process which looks, to a large extent, like the reverse of the major folding pathway. This is also true in situations in which many pathways contribute to the folding process, like in the case of protein G. 相似文献
982.
D. DondiP. Cimino V. BaroneA. Buttafava O. LanzalungaA. Faucitano 《Tetrahedron letters》2011,52(32):4097-4102
The electronic structure and EPR properties of the model aromatic benzyl phenyl thioether radical cation [Ph-S-CH2-Ph]+ have been assessed and compared to those of the aliphatic analogues. In the most stable conformation spin and charge are almost equally distributed between the sulfur atom and the adjacent phenyl ring. In correspondence of favourable conformations spin and charge transfer from the aryl to the benzyl ring is predicted to occur thus suggesting the possibility of solvent effects on the reactivity distribution. Contrariwise to the aliphatic analogues, the major reaction mode in the chlorofluorocarbon matrix above 77 K is the C-S bond splitting. 相似文献
983.
Feichtenschlager B Lomoschitz CJ Kickelbick G 《Journal of colloid and interface science》2011,360(1):15-25
The ordering of dodecyl-chain self-assembled monolayers (SAM) on different nanoscopic surfaces was investigated by FT-IR studies. As model systems plane-crystal-shaped ZrO(2) nanoparticles and spherical SiO(2) nanoparticles were examined. The type of capping agent was chosen dependent on the substrate, therefore dodecylphosphonic acid and octadecylphosphonic acid were used for ZrO(2) and dodecyltrimethoxysilane for SiO(2) samples. The plane ZrO(2) nanocrystals yielded more ordered alkyl-chain structures whereas spherical SiO(2) nanoparticles showed significantly lower alkyl-chain ordering. Submicron-sized silica spheres revealed a significantly higher alkyl chain ordering, comparable to an analogously prepared SAM on a non-curved plane oxidized Si-wafer. In the case of ZrO(2) nanocrystals an intense alkyl-chain alignment could be disturbed by decreasing the grafting density from the maximum of 2.1 molecules/nm(2) through the variation of coupling agent concentration to lower values. Furthermore, the co-adsorption of a different coupling agent, such as phenylphosphonic acid for ZrO(2) and phenyltrimethoxysilane for SiO(2), resulted in a significantly lower alkyl-chain ordering for ZrO(2) plane crystals and for large SiO(2) spherical particles at high grafting density. An increasing amount of order-disturbing molecules leads to a gradual decrease in alkyl-chain alignment on the surface of the inorganic nanoparticles. In the case of the ZrO(2) nanoparticle system it is shown via dynamic light scattering (DLS) that the mixed monolayer formation on the particle surface impacts the dispersion quality in organic solvents such as n-hexane. 相似文献
984.
The strength and mode of binding (inside vs outside) of bisanionic guest molecules to a cationic, self-assembled metal-organic cage depend on their size and the stoichiometry of the addition. Herein we show that the composition of the solid/liquid phase of a heterogeneous system can be kinetically controlled by the order of the addition of two different guest compounds. 相似文献
985.
The acylamidinium complex MoOCl(4)[MeC(O)N(Ph)C(Me)═NHPh] (2) was obtained by selective self-condensation of MeC(O)NHPh promoted by MoCl(5). Otherwise, the stable chloroiminium salt [MoOCl(4){HC(O)NMe(2)}][CH(Cl)═NMe(2)] (3) was isolated from HC(O)NMe(2)/MoCl(5). 相似文献
986.
987.
988.
Ylenia Pieracci Roberta Ascrizzi Valentina Terreni Luisa Pistelli Guido Flamini Laura Bassolino Flavia Fulvio Massimo Montanari Roberta Paris 《Molecules (Basel, Switzerland)》2021,26(13)
Cannabis sativa L. is an annual species cultivated since antiquity for different purposes. While, in the past, hemp inflorescences were considered crop residues, at present, they are regarded as valuable raw materials with different applications, among which extraction of the essential oil (EO) has gained increasing interest in many fields. The aim of the present study is the evaluation of the yield and the chemical composition of the EO obtained by hydrodistillation from eleven hemp genotypes, cultivated in the same location for two consecutive growing seasons. The composition of the EOs was analyzed by GC–MS, and then subjected to multivariate statistical analysis. Sesquiterpenes represented the main class of compounds in all the EOs, both in their hydrocarbon and oxygenated forms, with relative abundances ranging from 47.1 to 78.5%; the only exception was the Felina 32 sample collected in 2019, in which cannabinoids predominated. Cannabinoids were the second most abundant class of compounds, of which cannabidiol was the main one, with relative abundances between 11.8 and 51.5%. The statistical distribution of the samples, performed on the complete chemical composition of the EOs, evidenced a partition based on the year of cultivation, rather than on the genotype, with the exception of Uso-31. Regarding the extraction yield, a significant variation was evidenced among both the genotypes and the years of cultivation. 相似文献
989.
Nicolò Musmeci Stefano Battiston Guido Caldarelli Michelangelo Puliga Andrea Gabrielli 《Journal of statistical physics》2013,151(3-4):720-734
In this paper we present a novel method to reconstruct global topological properties of a complex network starting from limited information. We assume to know for all the nodes a non-topological quantity that we interpret as fitness. In contrast, we assume to know the degree, i.e. the number of connections, only for a subset of the nodes in the network. We then use a fitness model, calibrated on the subset of nodes for which degrees are known, in order to generate ensembles of networks. Here, we focus on topological properties that are relevant for processes of contagion and distress propagation in networks, i.e. network density and k-core structure, and we study how well these properties can be estimated as a function of the size of the subset of nodes utilized for the calibration. Finally, we also study how well the resilience to distress propagation in the network can be estimated using our method. We perform a first test on ensembles of synthetic networks generated with the Exponential Random Graph model, which allows to apply common tools from statistical mechanics. We then perform a second test on empirical networks taken from economic and financial contexts. In both cases, we find that a subset as small as 10 % of nodes can be enough to estimate the properties of the network along with its resilience with an error of 5 %. 相似文献
990.
We consider a class of quasi-integrable Hamiltonian systems obtained by adding to a non-convex Hamiltonian function of an integrable system a perturbation depending only on the angle variables. We focus on a resonant maximal torus of the unperturbed system, foliated into a family of lower-dimensional tori of codimension 1, invariant under a quasi-periodic flow with rotation vector satisfying some mild Diophantine condition. We show that at least one lower-dimensional torus with that rotation vector always exists also for the perturbed system. The proof is based on multiscale analysis and resummation procedures of divergent series. A crucial role is played by suitable symmetries and cancellations, ultimately due to the Hamiltonian structure of the system. 相似文献