The aim of this study was to examine anatomical properties of the adductor magnus through a detailed classification, and to hypothesize its function and size to gather enough information about morphology. Ten cadaveric specimens of the adductor magnus were used. The muscle was separated into four portios (AM1-AM4) based on the courses of the corresponding perforating arteries, and its volume, m...

We have estimated free energies for the binding of nine cyclic carboxylate guest molecules to the octa-acid host in the SAMPL4 blind-test challenge with four different approaches. First, we used standard free-energy perturbation calculations of relative binding affinities, performed at the molecular-mechanics (MM) level with TIP3P waters, the GAFF force field, and two different sets of charges ...

PURPOSE This study compared the ActiGraph accelerometer model 7164 (AM1) with the ActiGraph GT1M (AM2) during self-paced locomotion. METHODS Participants (n = 116, aged 18-73 yr, mean body mass index = 26.1 kg x m(-2)) walked at self-selected slow, medium, and fast speeds around an indoor circular hallway (0.47 km). Both activity monitors were attached to a belt secured to the hip and simulta...

BACKGROUND Tannase is an enzyme that catalyses the breakdown of ester bonds in gallotannins such as tannic acid. In recent years, the interest on bacterial tannases has increased because of its wide applications. The lactic acid bacteria (LAB) plays an important role in food tannin biotransformation, it has the ability of hydrolyse tannins in ruminants intestine. The finding of tannin hydrolysi...

The numerical accuracy of linear scaling semiempirical methods LocalSCF and MOZYME is analyzed in comparison to conventional matrix diagonalization with respect to a variety of molecular properties including conformational energy, dipole moment, atomic charges, and bond orders. Major semiempirical MNDO, AM1, PM3, and PM5 Hamiltonians were considered in the study. As the numerical tests demonstr...

The formal intramolecular photoredox reaction initially discovered for the parent 2-(hydroxymethyl)anthraquinone (1) has been extended to include analogs 3-6 in which the oxidizable benzyl alcohol group is significantly further away from the anthraquinone moiety. All of 3-6 undergo a clean and efficient formal intramolecular photoredox reaction in water catalyzed by acid (Phi = 0.1-0.6), in whi...

In the title mol-ecule, C(11)H(11)ClN(2)O, the pyrido[1,2-a]pyrimidine ring system is planar (maximum deviation = 0.0148 Å) and the methyl C and carbonyl O atoms are nearly coplanar to it. The chloro-ethyl side chain is in a synclinal conformation, nearly orthogonal to the pyrimidine ring, with a dihedral angle between the chloro-ethyl side chain and the pyrimidine ring of 88.5 (1)°. Weak inter...

We report gas-phase electronic structure calculations on helical peptides that act as scaffolds for imidazole-based hydrogen-bonding networks (proton wires). We have modeled various 21-residue polyalanine peptides substituted at regular intervals with histidines (imidazole-bearing amino acids), using a hybrid approach with a semiempirical method (AM1) for peptide scaffolds and density functiona...

A molecular-orbital derived polarization ~MP! model is developed and shown to yield good thermodynamic and structural results for liquid water. In this method, each solvent molecule is treated quantum-mechanically by the semiempirical AM1 model, and the charge polarization of the molecule is determined by electronic structure calculations, making use of a hybrid quantum mechanical and molecular...