Impact of water and ice 1h formation in a photonic crystal fiber grating

The impact of ice 1h formation inside the holes of a photonic crystal fiber Bragg grating was analyzed and discussed. As a result of the ice's expansion, a broadening of the grating spectrum was observed that corresponds to internal microbending of the fiber and after some temperature cycling leads to failure of the fiber. An analytical model with which to estimate the internal compression forces is proposed, and the calculated values are found to be in agreement with reported data.     

Concise synthesis of new bridged-nicotine analogues

This study describes a very efficient strategy for the synthesis of two new bridged-nicotine analogues. Starting from either 4- or 3-chloropyridine the desired tricyclic ring systems are accessed in just three steps in 23% and 40% overall yield, respectively.     

Conformationally Constrained Peptidomimetics as Inhibitors of the Protein Arginine Methyl Transferases

Protein arginine N‐methyl transferases (PRMTs) belong to a family of enzymes that modulate the epigenetic code through modifications of histones. In the present study, peptides emerging from a phage display screening were modified in the search for PRMT inhibitors through substitution with non‐proteinogenic amino acids, N‐alkylation of the peptide backbone, and incorporation of constrained dipeptide mimics. One of the modified peptides ( 23 ) showed an increased inhibitory activity towards several PRMTs in the low μm range and the conformational preference of this peptide was investigated and compared with the original hit using circular dichroism and NMR spectroscopy. Introducing two constrained tryptophan residue mimics (l ‐Aia) spaced by a single amino acid was found to induce a unique turn structure stabilized by a hydrogen bond and aromatic π‐stacking interaction between the two l ‐Aia residues.     

Using inverted indices for accelerating LINGO calculations

The ever growing size of chemical databases calls for the development of novel methods for representing and comparing molecules. One such method called LINGO is based on fragmenting the SMILES string representation of molecules. Comparison of molecules can then be performed by calculating the Tanimoto coefficient, which is called LINGOsim when used on LINGO multisets. This paper introduces a verbose representation for storing LINGO multisets, which makes it possible to transform them into sparse fingerprints such that fingerprint data structures and algorithms can be used to accelerate queries. The previous best method for rapidly calculating the LINGOsim similarity matrix required specialized hardware to yield a significant speedup over existing methods. By representing LINGO multisets in the verbose representation and using inverted indices, it is possible to calculate LINGOsim similarity matrices roughly 2.6 times faster than existing methods without relying on specialized hardware.     

Evidence for simultaneous sound production in the bowhead whale (Balaena mysticetus)

Simultaneous production of two harmonically independent sounds, the two-voice phenomenon, is a well-known feature in bird song. Some toothed whales can click and whistle simultaneously, and a few studies have also reported simultaneous sound production by baleen whales. The mechanism for sound production in toothed whales has been largely uncovered within the last three decades, whereas mechanism for sound production in baleen whales remains poorly understood. This study provides three lines of evidence from recordings made in 2008 and 2009 in Disko Bay, Western Greenland, strongly indicating that bowhead whales are capable of simultaneous dual frequency sound production. This capability may function to enable more complex singing in an acoustically mediated reproductive advertisement display, as has been suggested for songbirds, and/or have significance in individual recognition.     

A perspective on the localizability of Hartree–Fock orbitals

A common perception about molecular systems with a nonlocal electronic structure (as manifested by a nonlocal Hartree–Fock (HF) density matrix), such as conjugated π-systems, is that they can only be described in terms of nonlocal molecular orbitals. This view is mostly founded on chemical intuition, and further, this view is strengthened by traditional approaches for obtaining local occupied and virtual orbital spaces, such as the occupied Pipek–Mezey orbitals, and projected atomic orbitals. In this article, we discuss the limitations for localizability of HF orbitals in terms of restrictions posed by the delocalized character of the underlying density matrix for the molecular system and by the orthogonality constraint on the molecular orbitals. We show that the locality of the orbitals, in terms of nonvanishing charge distributions of orbitals centered far apart, is much more strongly affected by the orthogonality constraint than by the physical requirement that the occupied orbitals must represent the electron density. Thus, the freedom of carrying out unitary transformations among the orbitals provides the flexibility to obtain highly local occupied and virtual molecular orbitals, even for molecular systems with a nonlocal density matrix, provided that a proper localization function is used. As an additional consideration, we clear up the common misconception that projected atomic orbitals in general are more local than localized orthogonal virtual orbitals.     

Biochemical characterization of bovine plasma thrombin-activatable fibrinolysis inhibitor (TAFI)

Background  

TAFI is a plasma protein assumed to be an important link between coagulation and fibrinolysis. The three-dimensional crystal structures of authentic mature bovine TAFI (TAFIa) in complex with tick carboxypeptidase inhibitor, authentic full lenght bovine plasma thrombin-activatable fibrinolysis inhibitor (TAFI), and recombinant human TAFI have recently been solved. In light of these recent advances, we have characterized authentic bovine TAFI biochemically and compared it to human TAFI.