Fast Fourier transform (FFT) correlation methods of protein-protein docking, combined with the clustering of low energy conformations, can find a number of local minima on the energy surface. For most complexes, the locations of the near-native structures can be constrained to the 30 largest clusters, each surrounding a local minimum. However, no reliable further discrimination can be obtained ...

Algorithms are presented for maximally efficient computation of the crystallographic fast Fourier transform (FFT). The approach is applicable to all 230 space groups and allows reduction of both the computation time and the memory usage by a factor equal to the number of symmetry operators. The central idea is a recursive reduction of the problem to a series of transforms on grids with no speci...

The unusual NH2-terminal blocking group of the catalytic subunit of bovine cardiac muscle cyclic AMP-dependent protein was found to be amide-linked n-tetradecanoic acid by gas chromatographic-, direct chemical ionization-, and fast atom bombardment-mass spectrometry. In addition, fast atom bombardment mass spectrometry revealed the presence of an additional alanine which had been overlooked whe...

Thermal ionization mass spectrometry (T I M S). Fast atom bombardment mass spectrometry (F A B M S). . Inductively coupled mass spectrometry (I C P M S) Electron impact mass spectrometry (E I M S) and gas chromatography mass spectrometry (GCMS). Dosage considerations. Intrinsic or extrinsic tag. Intestinal transit time and study length Endogenously excreted elements .

Short-range repulsion within intermolecular force fields is conventionally described by either Lennard-Jones (A/r(12)) or Born-Mayer (A exp(-Br)) forms. Despite their widespread use, these simple functional forms are often unable to describe the interaction energy accurately over a broad range of intermolecular distances, thus creating challenges in the development of ab initio force fields and...

Progress has been made in the development and application of mechanism-based pharmacodynamic models for describing the drug-specific and physiological factors influencing the time course of responses to the diverse actions of drugs. However, the biological variability in biosignals and the complexity of pharmacological systems often complicate or preclude the direct application of traditional s...