3,969 research outputs found
On the Helix-coil Transition in Alanine-based Polypeptides in Gas Phase
Using multicanonical simulations, the authors study the effect of charged end
groups on helix formation in alanine based polypeptides. They confirm earlier
reports that neutral polyalanine exhibits a pronounced helix-coil transition in
gas phase simulations. Introducing a charged Lys+ at the C terminal stabilizes
the helix and leads to a higher transition temperature. On the other hand,
adding the Lys+ at the N terminal inhibits helix formation. Instead, a more
globular structure was found. These results are in agreement with recent
experiments on alanine based polypeptides in gas phase. They indicate that
present force fields describe accurately the intramolecular interactions in
proteins
Variation of discrete spectra for non-selfadjoint perturbations of selfadjoint operators
Let B=A+K where A is a bounded selfadjoint operator and K is an element of
the von Neumann-Schatten ideal S_p with p>1. Let {\lambda_n} denote an
enumeration of the discrete spectrum of B. We show that \sum_n
\dist(\lambda_n, \sigma(A))^p is bounded from above by a constant multiple of
|K|_p^p. We also derive a unitary analog of this estimate and apply it to
obtain new estimates on zero-sets of Cauchy transforms.Comment: Differences to previous version: Extended Introduction, new Section
5, additional references. To appear in Int. Eq. Op. Theor
Exploring small energy scales with x-ray absorption and dichroism
Soft x-ray linear and circular dichroism (XLD, XMCD) experiments at the Ce
M edges are being used to determine the energy scales characterizing
the Ce degrees of freedom in the ultrathin ordered surface intermetallic
CeAg/Ag(111). We find that all relevant interactions, i. e. Kondo
scattering, crystal field splitting and magnetic exchange coupling occur on
small scales. Our study demonstrates the usefulness of combining x-ray
absorption experiments probing linear and circular dichroism owing to their
strong sensitivity for anisotropies in both charge distribution and
paramagnetic response, respectively.Comment: 5 pages, 4 figure
Expression of the insulin-like growth factor-II/mannose-6-phosphate receptor in multiple human tissues during fetal life and early infancy
The insulin like growth factor-II/mannose-6-phosphate (IGF-II/M6P) receptor has been detected in many cells and tissues. In the rat, there is a dramatic developmental regulation of IGF-II/M6P receptor expression, the receptor being high in fetal and neonatal tissues and declining thereafter. We have systematically studied the expression of the human IGF-II/M6P receptor protein in tissues from 10 human fetuses and infants (age 23 weeks gestation to 24 months postnatal). We have asked 1) whether there is differential expression among different organs, and 2) whether or not the human IGF-II/M6P receptor is developmentally regulated from 23 weeks gestation to 24 months postnatal. Protein was extracted from human tissues using a buffer containing 2% sodium dodecyl sulfate and 2% Triton X-100. Aliquots of the protein extracts were analyzed by sodium dodecyl sulfate- polyacrylamide gel electrophoresis and immunoblotting using an anti-IGF- II/M6P receptor antiserum (no. 66416) and 125I-protein A or an immunoperoxidase stain. IGF-II/M6P receptor immunoreactivity was detected in all tissues studied with the highest amount of receptor being expressed in heart, thymus, and kidney and the lowest receptor content being measured in brain and muscle. The receptor content in ovary, testis, lung, and spleen was intermediate. The apparent molecular weight of the IGF-II/M6P receptor (220,000 kilos without reduction of disulfide bonds) varied among the different tissues: in brain the receptor was of lower molecular weight than in other organs. Immunoquantitation experiments employing 125I-protein A and protein extracts from human kidney at different ages revealed a small, albeit not significant, difference of the receptor content between fetal and postnatal tissues: as in other species, larger amounts of receptor seemed to be present in fetal than in postnatal organs. In addition, no significant difference of the receptor content between human fetal liver and early postnatal liver was measured employing 125I-protein A- immunoquantitation in three fetal and five postnatal liver tissue samples. The distribution of IGF-binding protein (IGEBP) species, another abundant and major class of IGF binding principles, was also measured in human fetal and early postnatal lung, liver, kidney, muscle, and brain using Western ligand blotting with 125I-IGF-II: as with IGF-II/M6P receptor immunoreactivity there was differential expression of the different classes of IGFBPs in the various organs
Bands, resonances, edge singularities and excitons in core level spectroscopy investigated within the dynamical mean field theory
Using a recently developed impurity solver we exemplify how dynamical mean
field theory captures band excitations, resonances, edge singularities and
excitons in core level x-ray absorption (XAS) and core level photo electron
spectroscopy (cPES) on metals, correlated metals and Mott insulators. Comparing
XAS at different values of the core-valence interaction shows how the
quasiparticle peak in the absence of core-valence interactions evolves into a
resonance of similar shape, but different origin. Whereas XAS is rather
insensitive to the metal insulator transition, cPES can be used, due to
nonlocal screening, to measure the amount of local charge fluctuation
Organic fourâelectron redox systems based on bipyridine and phenanthroline carbene architectures
Novel organic redox systems that display multistage redox behaviour are highly sought-after for a series of applications such as organic batteries or electrochromic materials. Here we describe a simple strategy to transfer well-known two-electron redox active bipyridine and phenanthroline architectures into novel strongly reducing four-electron redox systems featuring fully reversible redox events with up to five stable oxidation states. We give spectroscopic and structural insight into the changes involved in the redox-events and present characterization data on all isolated oxidation states. The redox-systems feature strong UV/Vis/NIR polyelectrochromic properties such as distinct strong NIR absorptions in the mixed valence states. Two-electron chargeâdischarge cycling studies indicate high electrochemical stability at strongly negative potentials, rendering the new redox architectures promising lead structures for multi-electron anolyte materials
Side chain and backbone ordering in a polypeptide
We report results from multicanonical simulations of polyglutamic acid chains
of length of ten residues. For this simple polypeptide we observe a decoupling
of backbone and side-chain ordering in the folding process. While the details
of the two transitions vary between the peptide in gas phase and in an implicit
solvent, our results indicate that, independent of the specific surroundings,
upon continuously lowering the temperature side-chain ordering occurs only
after the backbone topology is completely formed
Natural-Orbital Impurity Solver and Projection Approach for Green's Function
We extend a previously proposed rotation and truncation scheme to optimize
quantum Anderson impurity calculations with exact diagonalization [PRB 90,
085102 (2014)] to density-matrix renormalization group (DMRG) calculations. The
method reduces the solution of a full impurity problem with virtually unlimited
bath sites to that of a small subsystem based on a natural impurity orbital
basis set. The later is solved by DMRG in combination with a
restricted-active-space truncation scheme. The method allows one to compute
Green's functions directly on the real frequency or time axis. We critically
test the convergence of the truncation scheme using a one-band Hubbard model
solved in the dynamical mean-field theory. The projection is exact in the limit
of both infinitely large and small Coulomb interactions. For all parameter
ranges the accuracy of the projected solution converges exponentially to the
exact solution with increasing subsystem size.Comment: 10 pages and 6 figures; accepted in PR
Global Optimization by Energy Landscape Paving
We introduce a novel heuristic global optimization method, energy landscape
paving (ELP), which combines core ideas from energy surface deformation and
tabu search. In appropriate limits, ELP reduces to existing techniques. The
approach is very general and flexible and is illustrated here on two protein
folding problems. For these examples, the technique gives faster convergence to
the global minimum than previous approaches.Comment: to appear in Phys. Rev. Lett. (2002
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