The structure and properties of niobapyrimidinium complex were examined by density functionaltheory method (mpw1pw91). The effect of solvent on the structural parameters, frontier orbitalenergies and hyperpolarizability (tot) of this molecule has been explored. The thermodynamicproperties of the title compound at different temperatures have been calculated. Also, the parasubstitutionseffect on ...

The nuclear Overhauser effect (NOE) is a powerful tool in molecular structure elucidation, combining the subtle chemical shift of NMR and three-dimensional information independent connectivity. Its usage for intermolecular studies, however, fundamentally limited by an unspecific long-ranged interaction behavior. This joint experimental computational work shows that proper selection interacting ...

NMR is routinely used as an indispensable research tool in present-day chemical laboratories because a wide variety of parameters can be extracted from the response of an ensemble of nuclear spins to a resonant excitation. Among them, the chemical shift in nuclear magnetic shielding and the electroncoupled nuclear spin-spin coupling are direct measures of the change in chemical environment arou...

the structure and properties of niobapyrimidinium complex were examined by density functionaltheory method (mpw1pw91). the effect of solvent on the structural parameters, frontier orbitalenergies and hyperpolarizability (
tot) of this molecule has been explored. the thermodynamicproperties of the title compound at different temperatures have been calculated. also, the parasubstitutionseffect on...

Nuclear magnetic resonance (NMR) spectra of spin systems polarized either thermally or by parahydrogen exhibit strikingly different field dependencies. Thermally polarized spin systems show the well-known roof effect, observed when reducing magnetic field strengths which precludes the independent determination of chemical shift differences and J-coupling constants at low-fields. Quantum mechani...

Phosphorus nuclear magnetic resonance (3’P NMR) is an increasingly important physical technique for the elucidation of structural features of phospholipid bilayer membranes [l-S] . In sonicated vesicles, however, the chemical shift differences between different classes of phospholipids are of approximately the same magnitude as the widths of the resonances themselves [5,6]. For many application...

CS23D (chemical shift to 3D structure) is a web server for rapidly generating accurate 3D protein structures using only assigned nuclear magnetic resonance (NMR) chemical shifts and sequence data as input. Unlike conventional NMR methods, CS23D requires no NOE and/or J-coupling data to perform its calculations. CS23D accepts chemical shift files in either SHIFTY or BMRB formats, and produces a ...

Protein nuclear magnetic resonance (NMR) chemical shifts are among the most accurately measurable spectroscopic parameters and are closely correlated to protein structure because of their dependence on the local electronic environment. The precise nature of this correlation remains largely unknown. Accurate prediction of chemical shifts from existing structures’ atomic co-ordinates will permit ...

Nuclear magnetic resonance (NMR) spectroscopy is useful for solving protein structures in solution, but spectral overlap becomes problematic with increasing protein size, preventing routine structure determination of larger proteins. Two papers address this challenge by presenting hybrid methods that couple sparse NMR information with alternative structural information in order to solve protein...