Solution-state NMR spectroscopy of famotidine revisited: spectral assignment, protonation sites, and their structural consequences.

Multinuclear one (1D-) and two-dimensional (2D) nuclear magnetic resonance (NMR) spectroscopic investigations of famotidine, the most potent and widely used histamine H(2)-receptor antagonist, were carried out in dimethyl sulfoxide-d(6) (DMSO-d(6)) and water. Previous NMR assignments were either incomplete or full assignment was based only on 1D spectra and quantum-chemical calculations. Our work revealed several literature misassignments of the (1)H, (13)C, and (15)N NMR signals and clarified the acid-base properties of the compound at the site-specific level.

Fast calculation of DNMR spectra on CUDA-enabled graphics card.

During the past few years, general-purpose graphics processing units (GPGPUs) have become rather popular in the high performance computing community. In this study, we present an implementation of the simulation of dynamic nuclear magnetic resonance (DNMR) spectra. The algorithm is based on the kinetic Monte Carlo method and therefore can benefit from the multithreaded architecture of the GPGPU.

[Solid-state NMR spectroscopy and its pharmaceutical use].

Liquid-state NMR spectroscopy has become an essential analytical tool in almost all fields of chemical research. However, the scope of NMR spectroscopy is not confined to the analysis of fluids. The progress in the investigation of solid samples is remarkably fast and solid-state NMR has developed to a high performance method.

Simulation of DNMR spectra using propagator formalism and Monte Carlo method.

A new program-ProMoCS-is presented for the simulation of dynamic nuclear magnetic resonance spectra. Its algorithm is based on the Monte Carlo method as the one of the previously introduced MC-DNMR but the theory of ProMoCS is explained by using the statistical approach of propagator formalism. Our new program is suitable for the calculation of dynamic NMR spectra of spin systems up to 12 1/2 spin nuclei, several conformers and any type of exchange between them.

Monte Carlo simulation of DNMR spectra of coupled spin systems.

A new program MC-DNMR is presented for the simulation of dynamic nuclear magnetic resonance spectra. The algorithm is a Monte Carlo type method based on the extension of single spin vector model to coupled spin systems. This extension is explained in detail and the theory is justified by examples.