How the Choice of Force-Field Affects the Stability and Self-Assembly Process of Supramolecular CTA Fibers

[Image: see text] In recent years, computational methods have become an essential element of studies focusing on the self-assembly process. Although they provide unique insights, they face challenges, from which two are the most often mentioned in the literature: the temporal and spatial scale of the self-assembly. A less often mentioned issue, but not less important, is the choice of the force-field. The repetitive nature of the supramolecular structure results in many similar interactions. Consequently, even a small deviation in these interactions can lead to significant energy differences in the whole structure. However, studies comparing different force-fields for self-assembling systems are scarce. In this article, we compare molecular dynamics simulations for trifold hydrogen-bonded fibers performed with different force-fields, namely GROMOS, CHARMM General Force Field (CGenFF), CHARMM Drude, General Amber Force-Field (GAFF), Martini, and polarized Martini. Briefly, we tested the force-fields by simulating: (i) spontaneous self-assembly (none form a fiber within 500 ns), (ii) stability of the fiber (observed for CHARMM Drude, GAFF, MartiniP), (iii) dimerization (observed for GROMOS, GAFF, and MartiniP), and (iv) oligomerization (observed for CHARMM Drude and MartiniP). This system shows that knowledge of the force-field behavior regarding interactions in oligomer and larger self-assembled structures is crucial for designing efficient simulation protocols for self-assembling systems

Tuning energy transfer in switchable donor-acceptor systems

The synthesis and characterisation of a coumarin-dithienylcyclopentene-coumarin symmetric triad (CSC) and a perylene bisimide-dithienylcyclopentene-coumarin asymmetric triad (PSC) are reported. In both triads the switching function of the photochromic dithienylcyclopentene unit is retained. For CSC an overall 50% quenching of the coumarin fluorescence is observed upon ring-closure of the dithienylcyclopentene component, which, taken together with the low PSS (<70%), indicates that energy transfer quenching of the coumarin component by the dithienylcyclopentene in the closed state is efficient. Upon ring opening of the dithienylcyclopentene unit the coumarin emission is restored fully. The PSC triad shows efficient energy transfer from the coumarin to the perylene bisimide unit when the dithienylcyclopentene unit is in the open state. When the dithienylcyclopentene is in the closed ( PSS) state a 60% decrease in sensitized perylene bisimide emission intensity is observed due to competitive quenching of the coumarin excited state and partial quenching of the perylene excited state by the closed dithienylcyclopentene unit. This modulation of energy transfer is reversible over several cycles for both the symmetric and asymmetric tri-component systems

Monitoramento da multidisciplinaridade no processo de transferência de tecnologia em uma universidade: proposta de análise de cluster

ABSTRACTThis paper discusses the management of the technology transfer process conducted by a Technology Transfer Office (TTO) of a federal public university. Patent co-authorship and multidisciplinarity were used as concepts to evaluate and monitor the quality of academic and practical contribution and their potential for commercial application, using descriptive statistics and cluster analysis. Considering only multidisciplinary patents, binary cluster analysis was conducted, using Jaccard similarity measurement and single linkage method to determine proximity among academic units. Apart from the analysis of the number of patents, the approach enabled discussions and questions regarding the differences between patent generation patterns, resultant from the specific organizational culture and structures. The discussions are relevant to improve the identification of opportunities in technology transfer processes by the TTO

Overview of the design of the ITER heating neutral beam injectors

The heating neutral beam injectors (HNBs) of ITER are designed to deliver 16.7MWof 1 MeVD0 or 0.87 MeVH0 to the ITER plasma for up to 3600 s. They will be the most powerful neutral beam\uf0a0(NB) injectors ever, delivering higher energy NBs to the plasma in a tokamak for longer than any previous systems have done. The design of the HNBs is based on the acceleration and neutralisation of negative ions as the efficiency of conversion of accelerated positive ions is so low at the required energy that a realistic design is not possible, whereas the neutralisation ofH 12 andD 12 remains acceptable ( 4856%). The design of a long pulse negative ion based injector is inherently more complicated than that of short pulse positive ion based injectors because: \u2022 negative ions are harder to create so that they can be extracted and accelerated from the ion source; \u2022 electrons can be co-extracted from the ion source along with the negative ions, and their acceleration must be minimised to maintain an acceptable overall accelerator efficiency; \u2022 negative ions are easily lost by collisions with the background gas in the accelerator; \u2022 electrons created in the extractor and accelerator can impinge on the extraction and acceleration grids, leading to high power loads on the grids; \u2022 positive ions are created in the accelerator by ionisation of the background gas by the accelerated negative ions and the positive ions are back-accelerated into the ion source creating a massive power load to the ion source; \u2022 electrons that are co-accelerated with the negative ions can exit the accelerator and deposit power on various downstream beamline components. The design of the ITER HNBs is further complicated because ITER is a nuclear installation which will generate very large fluxes of neutrons and gamma rays. Consequently all the injector components have to survive in that harsh environment. Additionally the beamline components and theNBcell, where the beams are housed, will be activated and all maintenance will have to be performed remotely. This paper describes the design of theHNBinjectors, but not the associated power supplies, cooling system, cryogenic system etc, or the high voltage bushingwhich separates the vacuum of the beamline fromthehighpressureSF6 of the high voltage (1MV) transmission line, through which the power, gas and coolingwater are supplied to the beam source. Also themagnetic field reduction system is not described

Characterization of the binding site of the histamine H3 receptor. 1. Various approaches to the synthesis of 2-(1H-imidazol-4-yl)cyclopropylamine and histaminergic activity of (1R,2R)-and (1S,2S)-2-(1H-imidazol-4-yl)-cyclopropylamine.

Various approaches to the synthesis of all four stereoisomers of 2-(1H- imidazol-4-yl)cyclopropylamine (cyclopropylhistamine) are described. The rapid and convenient synthesis and resolution of trans-cyclopropylhistamine is reported. The absolute configuration of its enantiomers was determined by single-crystal X-ray crystallographic analysis. The distinct transcyclopropylhistamine enantiomers were tested for their activity and affinity on the histamine

Gait quality assessed by trunk accelerometry after total knee arthroplasty and its association with patient related outcome measures

Background: With an increasingly younger population and more active patients, assessment of functional outcome is more important than ever in patients undergoing total knee arthroplasty. Accelerometers have been used successfully to objectively evaluate gait quality in other fields. The aim of this study was to assess gait quality with accelerometers before and after surgery, and to assess added value of resulting parameters to patient reported outcome measures scores. Methods: Sixty-five patients (mean age 65 years (range 41–75)) who underwent primary total knee arthroplasty were evaluated using a tri-axial trunk accelerometer preoperatively and 1 year after surgery. Gait quality parameters derived from the accelerometry data were evaluated in three dimensions at both time points. Factor analysis was performed on all outcome variables and changes from before to 1 year after surgery in the most representative variable for each factor were studied. Findings: Factor analysis identified three separate gait quality factors, with questionnaire and gait quality parameters loading on different factors. Both gait quality factor scores and questionnaire factor scores improved significantly 1 year after surgery. As expected based on the factor analysis, only weak to moderate associations were found between patient reported outcome measures and gait quality before surgery, after surgery and in change scores. Interpretation: The independence of patient reported outcome measures and gait quality parameters measured with trunk accelerometry indicates that gait quality parameters provide additional information on functional outcome after total knee arthroplasty. Providing caretakers with objectively measurable targets using accelerometry could help improve outcome of these patients

Magnetic Interactions and Transport in (Ga,Cr)As

The magnetic, transport, and structural properties of (Ga,Cr)As are reported. Zincblende Ga$_{1-x}$Cr$_{x}$As was grown by low-temperature molecular beam epitaxy (MBE). At low concentrations, x$\sim$0.1, the materials exhibit unusual magnetic properties associated with the random magnetism of the alloy. At low temperatures the magnetization M(B) increases rapidly with increasing field due to the alignment of ferromagnetic units (polarons or clusters) having large dipole moments of order 10-10$^2$$\mu_B$. A standard model of superparamagnetism is inadequate for describing both the field and temperature dependence of the magnetization M(B,T). In order to explain M(B) at low temperatures we employ a distributed magnetic moment (DMM) model in which polarons or clusters of ions have a distribution of moments. It is also found that the magnetic susceptibility increases for decreasing temperature but saturates below T=4 K. The inverse susceptibility follows a linear-T Curie-Weiss law and extrapolates to a magnetic transition temperature $\theta$=10 K. In magnetotransport measurements, a room temperature resistivity of $\rho$=0.1 $\Omega$cm and a hole concentration of $\sim10^{20}$ cm$^{-3}$ are found, indicating that Cr can also act as a acceptor similar to Mn. The resistivity increases rapidly for decreasing temperature below room temperature, and becomes strongly insulating at low temperatures. The conductivity follows exp[-(T$_1$/T)$^{1/2}$] over a large range of conductivity, possible evidence of tunneling between polarons or clusters.Comment: To appear in PRB 15 Mar 200