Conversion of hydroxyproline to pyrrole-2-carboxylic acid

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Automatic Generation of Matrix Element Derivatives for Tight Binding Models

Tight binding (TB) models are one approach to the quantum mechanical many particle problem. An important role in TB models is played by hopping and overlap matrix elements between the orbitals on two atoms, which of course depend on the relative positions of the atoms involved. This dependence can be expressed with the help of Slater-Koster parameters, which are usually taken from tables. Recently, a way to generate these tables automatically was published. If TB approaches are applied to simulations of the dynamics of a system, also derivatives of matrix elements can appear. In this work we give general expressions for first and second derivatives of such matrix elements. Implemented in a computer program they obviate the need to type all the required derivatives of all occuring matrix elements by hand.Comment: 11 pages, 2 figure

Enzymatic synthesis of L-pipecolic acid and L-proline

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Radiative corrections to all charge assignments of heavy quark baryon semileptonic decays

In semileptonic decays of spin-1/2 baryons containing heavy quarks up to six charge assignments for the baryons and lepton are possible. We show that the radiative corrections to four of these possibilities can be directly obtained from the final results of the two possibilities previously studied. There is no need to recalculate integrals over virtual or real photon momentum or any traces.Comment: 15 pages, 2 figures, RevTex. Extended discussion. Final version to appear in Physical Review

Adaptation of Conduit Artery Vascular Smooth Muscle Tone to Induced Hypertension

We studied the changes in vascular smooth muscle (VSM) cell tone during the adaptation of rat common carotids to induced hypertension. Hypertension was induced in 8 week old male Wistar rats by total ligation of the aorta between the two kidneys. Mean blood pressure increased abruptly from 92±2 mm Hg (mean±SE) to 145±4 mm Hg and remained constant thereafter. Rats were sacrificed 2, 4, 8, and 56 days after surgery and the left common carotid artery was excised for analysis. Pressure-diameter curves were measured in vitro under normal, maximally contracted, and totally relaxed VSM. The VSM tone was analyzed in terms of its basal tone (active stress at low strains) and its myogenic tone (increase in active stress at high strains). Our results show that the capacity of the VSM to develop maximal active stress is not altered in hypertension. Basal tone, however, increases rapidly in the acute hypertension phase (2-8 days postsurgery) and drops to nearly control values at 56 days postsurgery. Also, the onset of myogenic response decreases to lower strains following the step change in pressure, to be restored back to control levels at 56 days postsurgery. We conclude that VSM adaptation is most significant in the acute hypertension phase and acts as a first, rapid defense mechanism for the arterial wall. The VSM tone returns back to normal levels once the slower geometrical and structural remodeling is developed sufficiently to restore the biomechanical environment and function of the arterial wall to control levels. © 2002 Biomedical Engineering Society. PAC2002: 8719Rr, 8719Ff, 8719U

Asymptotic adaptive methods for multi-scale problems in fluid mechanics

This paper reports on the results of a three-year research effort aimed at investigating and exploiting the role of physically motivated asymptotic analysis in the design of numerical methods for singular limit problems in fluid mechanics. Such problems naturally arise, among others, in combustion, magneto-hydrodynamics and geophysical fluid mechanics. Typically, they are characterized by multiple space and/or time scales and by the disturbing fact that standard computational techniques fail entirely, are unacceptably expensive, or both. The challenge here is to construct numerical methods which are robust, uniformly accurate, and efficient through different asymptotic regimes and over a wide range of relevant applications. Summaries of multiple scales asymptotic analyses for low Mach number flows, magnetohydrodynamics at small Mach and Alfv´en numbers, and of multiple scales atmospheric flows are provided. These reveal singular balances between selected terms in the respective governing equations within the considered flow regimes. These singularities give rise to problems of severe stiffness, stability, or to dynamic range issues in straightforward numerical discretizations. Aformal mathematical framework for the multiple scales asymptotics is then summarized using the example of multiple length scale – single time scale asymptotics for low Mach number flows. The remainder of the paper focuses on the construction of numerical discretizations for the respective full governing equation systems. These discretizations avoid the pitfalls of singular balances by exploiting the asymptotic results. Importantly, the asymptotics are not used here to derive simplified equation systems, which are then solved numerically. Rather, we aim at numerically integrating the full equation sets and at using the asymptotics only to construct discretizations that do not deteriorate as a singular limit is approached. One important ingredient of this strategy is the numerical identification of a singular limit regime given a set of discrete numerical state variables. This problem is addressed in an exemplary fashion for multiple length – single time scale low Mach number flows in one space dimension. The strategy allows a dynamic determination of an instantaneous relevant Mach number, and it can thus be used to drive the appropriate adjustment of the numerical discretizations when the singular limit regime is approached

Large Predicted Self-Field Critical Current Enhancements In Superconducting Strips Using Magnetic Screens

A transport current distribution over a wide superconducting sheet is shown to strongly change in a presence of bulk magnetic screens of a soft magnet with a high permeability. Depending on the geometry, the effect may drastically suppress or protect the Meissner state of the sheet through the enhancement or suppression of the edge barrier critical current. The total transport current in the magnetically screened Meissner state is expected to compete with the critical current of the flux-filled sheet only for samples whose critical current is initially essentially controlled by the edge barrier effect.Comment: 6 figure

On Es-spread effects in the ionosphere connected to earthquakes

International audienceIn the present work, phenomena in the ionosphere are studied, which are connected with earthquakes (16 events) having a depth of less than 50 km and a magnitude M larger than 4. Analysed are night-time Es-spread effects using data of the vertical sounding station Petropavlovsk-Kamchatsky (f=53.0°, ?=158.7°) from May 2004 until August 2004 registered every 15 min. It is found that the maximum distance of the earthquake from the sounding station, where pre-seismic phenomena are yet observable, depends on the magnitude of the earthquake. Further it is shown that 1–2 days before the earthquakes, in the pre-midnight hours, the appearance of Es-spread increases. With a probability of more than 0.95, this increase of Es-spread observations before midnight is not casual