Search results for "figuration"
showing 10 items of 615 documents
Entropic measure of spatial disorder for systems of finite-sized objects
2000
We consider the relative configurational entropy per cell S_Delta as a measure of the degree of spatial disorder for systems of finite-sized objects. It is highly sensitive to deviations from the most spatially ordered reference configuration of the objects. When applied to a given binary image it provides the quantitatively correct results in comparison to its point object version. On examples of simple cluster configurations, two-dimensional Sierpinski carpets and population of interacting particles, the behaviour of S_Delta is compared with the normalized information entropy H' introduced by Van Siclen [Phys. Rev. E 56, (1997) 5211]. For the latter example, the additional middle-scale fe…
Global stability of protein folding from an empirical free energy function
2013
The principles governing protein folding stand as one of the biggest challenges of Biophysics. Modeling the global stability of proteins and predicting their tertiary structure are hard tasks, due in part to the variety and large number of forces involved and the difficulties to describe them with sufficient accuracy. We have developed a fast, physics-based empirical potential, intended to be used in global structure prediction methods. This model considers four main contributions: Two entropic factors, the hydrophobic effect and configurational entropy, and two terms resulting from a decomposition of close-packing interactions, namely the balance of the dispersive interactions of folded an…
Geometric Entropies of Mixing (EOM)
2005
Trigonometric and trigonometric-algebraic entropies are introduced. Regularity increases the entropy and the maximal entropy is shown to result when a regular $n$-gon is inscribed in a circle. A regular $n$-gon circumscribing a circle gives the largest entropy reduction, or the smallest change in entropy from the state of maximum entropy which occurs in the asymptotic infinite $n$ limit. EOM are shown to correspond to minimum perimeter and maximum area in the theory of convex bodies, and can be used in the prediction of new inequalities for convex sets. These expressions are shown to be related to the phase functions obtained from the WKB approximation for Bessel and Hermite functions.
Sample size in cluster-randomized trials with time to event as the primary endpoint
2011
In cluster-randomized trials, groups of individuals (clusters) are randomized to the treatments or interventions to be compared. In many of those trials, the primary objective is to compare the time for an event to occur between randomized groups, and the shared frailty model well fits clustered time-to-event data. Members of the same cluster tend to be more similar than members of different clusters, causing correlations. As correlations affect the power of a trial to detect intervention effects, the clustered design has to be considered in planning the sample size. In this publication, we derive a sample size formula for clustered time-to-event data with constant marginal baseline hazards…
Individual stereoisomers of phosphinic dipeptide inhibitor of leucine aminopeptidase
2008
Abstract Individual stereoisomers of the phosphinic pseudodipeptide hPheψ[P(O)(OH)CH2]Phe were obtained by stereoselective liquid chromatographic separation as N- and C-terminally protected derivative on quinidine carbamate modified silica stationary phase. The stereoisomeric purity, exceeding 95% for each fraction, was determined before and after deprotection using two independent methods. The absolute configuration was rationally assigned by application of enantiomerically pure phosphinic acid substrates in the synthetic procedure and correlation with biological activity of the products. Substantial differences in inhibition of leucine aminopeptidase by the individual isomers revealed nov…
Synthesis of all 7αH-guaia-4,11-dien-3-one diastereomers from (+)-dihydrocarvone
2005
Abstract All four 7α H -guaia-4,11-dien-3-one diastereomers have been synthesized from the common intermediate 1α H ,10α-acetoxy-7α H -guaia-4,11-dien-3-one obtained from (+)-dihydrocarvone. The spectral features of the four diasteromers have been correlated and the structure and absolute configuration of 1β H ,10β H ,7α H -guaia-4,11-dien-3-one isolated from Pleocarphus revolutus has been confirmed.
Synthesis of (−)-auricularic acid and its C-4 epimer the absolute configuration of auricularic acid
1991
Abstract A synthesis of (−)-auricularic acid (2a) starting from methyl (+)-13-oxo- podocarp-8(14)-en-19-oate (3a) and a synthesis of its C-4 epimer (2b) starting from methyl (+)-13-oxopodocarp-8(14)-en-18-oate (3b) are described. The absolute configuration of natural auricularic acid is stablished as (4R, 5S, 8S, 9R, 10S, 14S).
Assignment of the Absolute Configuration and Total Synthesis of (+)-Caripyrin
2014
The antifungal secondary metabolite (+)-caripyrin was studied by vibrational circular dichroism spectroscopy. Analysis of the recorded data, with the Boltzmann weighted-average of the spectra calculated at the B3LYP/6-311G(d,p) level of theory for all relevant conformers, unequivocally proved the (R,R)-configuration for the dextrorotatory natural product. Based on this finding, a short enantioselective synthesis of (+)-caripyrin was developed.
Crystal structures and absolute configurations of dexmedetomidine and its tosyl derivative
1993
Abstract X-ray diffraction data were used to determine the absolute configuration of dexmedetomidine, a new member of a class of drugs with 4-arylalkyl-1H-imidazole structure. When the anomalous effect of the parent compound proved to be too small for determination of the absolute configuration the tosyl derivative, with the same configuration, was synthesised and used as a reference. Stability of the stereogenic center was verified by HPLC technique. The absolute configuration of the compounds is S. Complete crystal structures are reported for both compounds. Co radiation was used for measurements.
Exploring the Potential of Short-Baseline Physics at Fermilab
2018
We study the capabilities of the short baseline neutrino program at Fermilab to probe the unitarity of the lepton mixing matrix. We find the sensitivity to be slightly better than the current one. Motivated by the future DUNE experiment, we have also analyzed the potential of an extra liquid Argon near detector in the LBNF beamline. Adding such a near detector to the DUNE setup will substantially improve the current sensitivity on non-unitarity. This would help to remove CP degeneracies due to the new complex phase present in the neutrino mixing matrix. We also study the sensitivity of our proposed setup to light sterile neutrinos for various configurations.