We report the first direct observation of the hydrogen-bond stretching vibration for a water cluster. A perpendicular band of ~D2O!3 was measured by terahertz laser vibration–rotation–tunneling spectroscopy at 142.8 cm in the ‘‘translational band’’ region of the liquid corresponding to the hindered translational motions of water molecules. We have tentatively assigned the spectrum to transition...

To address the problem of acute cocaine overdose, we undertook molecular engineering of butyrylcholinesterase (BChE) as a cocaine hydrolase so that modest doses could be used to accelerate metabolic clearance of this drug. Molecular modeling of BChE complexed with cocaine suggested that the inefficient hydrolysis (k(cat) = 4 min(-1)) involves a rotation toward the catalytic triad, hindered by T...

INTRODUCTION Approximately one-fifth of occupational injuries are related to low back problems. Coupled motions involving a combination of flexion, lateral bending, and axial rotation have been linked to increased incidence of low back disorders [1]. The role of lifting in low back injuries has been well established, but many of the underlying mechanisms behind low back pain remain unclear. Unt...

background: proper rotation of components in total knee arthroplasty (tka) will largely affect the postoperative outcome. ethnical variation may affect rotational profile. we aimed to evaluate distal femur rotation in iranian population using transepicondylar axes.   methods : from a total of 450 knee ct scans and via consecutive sampling, 150 qualified subjects with normal lower extremities al...

the aim of this case report was to introduce an appliance for correcting severe rotation of anterior teeth in the mixed dentition period. a 9-year-old iranian boy with a mixed dentition class i malocclusion complained of a severely rotated of upper right central incisor. there was a mesiodens between the central incisors. the supernumerary tooth was first extracted and then a whip appliance whi...

Abstract Recently, a collision-induced magnetic reconnection (CMR) mechanism was proposed to explain dense filament formation in the Orion A giant molecular cloud. natural question is whether CMR works elsewhere Galaxy. As an initial attempt answer question, this paper investigates triggering of and production gas flat-rotating disk with modified Bisymmetric spiral (BSS) field. Cloud−cloud coll...

This paper analyzes the structural, energetic and mechanical properties of carbon dioxide hydrate clathrates calculated using finite cluster and periodic ab initio density-functional theory methodologies. Intermolecular interactions are described by the exchange-hole dipole moment method. The stability, gas saturation energetics, guest-host interactions, cage deformations, vibrational frequenci...

A theoretical analysis has been made of the van der Waals vibration-rotation-electron spin states of the 0 2-0 2 dimer in its 32 g "-32 g-electronic ground state. This analysis is based on a Hamiltonian that includes a spin-dependent 0 2-0 2 interaction potential and it involves also the permutation-inversion symmetry of the system. We have constructed some hindered internal rotor models for th...