Residual dipolar coupling (RDC) and residual chemical shift anisotropy (RCSA) provide orientational restraints on internuclear vectors and the principal axes of chemical shift anisotropy (CSA) tensors, respectively. Mathematically, while an RDC represents a single spheroconic, an RCSA can be interpreted as a linear combination of two spheroconics. Since RDCs and RCSAs are described by a molecul...

2014 Three models are proposed in order to explain the observed temperature dependent anisotropy of the radii of gyration of liquid crystal side chain polymers in the smectic phase. In these models it is assumed that the conformation of the backbone in the planes between the smectic lamellae can be described by a random walk, by a self-avoiding walk, or by a straight path respectively. In each ...

Paramagnetic metal ions generate pseudocontact shifts (PCSs) in nuclear magnetic resonance spectra that are manifested as easily measurable changes in chemical shifts. Metals can be incorporated into proteins through metal binding tags, and PCS data constitute powerful long-range restraints on the positions of nuclear spins relative to the coordinate system of the magnetic susceptibility anisot...

The dependence of the effective chemical shielding anisotropy (effective CSA, Deltasigma(eff)) on the phi and psi peptide backbone torsion angles was calculated in the l-alanyl-l-alanine (LALA) peptide using the DFT method. The effects of backbone conformation, molecular charge including the cation, zwitterion, and anion forms of the LALA peptide, and the scaling taking into account the length ...

New mesogens presenting smectic A (SmA) phases and capable of hosting lithium salts are designed. The mesogens comprise a vinyl-functionalized spacer to allow further reaction to the polymer backbone, an aromatic core and ethylene oxide chains, able to coordinate lithium ions. Copolymerizing these monomers with a suitable crosslinker yields the first lithium containing liquid crystalline elasto...

Solution processable semiconducting polymers have been under intense investigations due to their diverse applications from printed electronics to biomedical devices. However, controlling the macromolecular assembly across length scales during solution coating remains a key challenge, largely due to the disparity in timescales of polymer assembly and high-throughput printing/coating. Herein we p...

naturally occurred soil deposits inherit heterogeneity and anisotropy in their strength properties. the main purpose of this paper is to model the soil stratum with anisotropy consideration and spatially varying undrained shear strength by using random field theory coupled with finite difference numerical analysis to evaluate their effect on the bearing capacity of the shallow foundations. in t...

a new type of backbone robot is presented in this paper. the core idea is to use a cross shape mechanism with the principle of functioning of the scissors linkages, known as a pantograph. although this continuum arm acts quite similar to tendon-driven robot, this manipulator does not include any tendon in its structure. this design does not suffer from the weaknesses of the continuum design suc...

a fragment of histidine rich protein ii (hrp ii 215-236) was investigated by 14n and 17o electric field gradient, efg, tensor calculations using dft. this study is intended to explore the differences between 310-helix and α-helix of hrpii both in the gas phase and in solution. to achieve the aims, the 17o and 14n nqr parameters of a fragment of hrpii (215-236) for both structures are calculated...