A structural study of diclofenac acid was carried out by density functional theory (DFT) calculations. Five different structures were found to corresponding its minimum energy conformations. Among several interconvertible rotations, the five most stable structures were studied and the intramolecular interactions governing the corresponding conformational preferences were considered and energy v...

This work contributes to the structure clarification of chlorogenic acid (5-O-caffeoylquinic acid, 5CQA) by comparing the experimental and simulated IR, Raman, 1H-NMR, 13C-NMR, and UV-vis spectra. The lowest-energy conformers in the gas-phase and solution were used for all calculations. Very good agreement between all experimental and simulated spectra indicates correct arrangement of the atoms...

In this article structures in biological signals are treated. The simpler—directly visible in the signals, which still demand serious methods and algorithms in the feature detection, similarity investigation and classification. The major actions in this domain are of geometric, thus simpler sort, though there are still hard problems related to simple situations. The other large class of less si...

Neuronal and glial glutamate transporters remove the excitatory neurotransmitter glutamate from the synaptic cleft and thus prevent neurotoxicity. The proteins belong to a large and widespread family of secondary transporters, including bacterial glutamate, serine, and C4-dicarboxylate transporters; mammalian neutral-amino-acid transporters; and an increasing number of bacterial, archaeal, and ...

In this paper a combination of linguistic and structural information is used for the extraction of Dutch definitions. The corpus used is a collection of Dutch texts on computing and elearning containing 603 definitions. The extraction process consists of two steps. In the first step a parser using a grammar defined on the basis of the patterns observed in the definitions is applied on the compl...

Recently, there is a growing interest in seismic qualification of ridges, buildings and mechanical equipment worldwide due to increase of accidents caused by earthquake. Severe earthquake can bring serious problems in the wind turbines and eventually lead to an interruption to their electric power supply. To overcome and prevent these undesirable problems, structural design optimization of a sm...

Cuticular waxes are essential for the well-being of all plants, from controlling the transport of water and nutrients across the plant surface to protecting them against external environmental attacks. Despite their significance, our current understanding regarding the structure and function of the wax film is limited. In this work, we have formed representative reconstituted wax film models of...

[This paper is part of the Focused Collection on Upper Division Physics Courses.] The formalism of quantum mechanics includes a rich collection of representations for describing quantum systems, including functions, graphs, matrices, histograms of probabilities, and Dirac notation. The varied features of these representations affect how computations are performed. For example, identifying proba...

This paper proposes an iterative clustering procedure for finding protein motifs which do not necessarily correspond to secondary structures, or to features along the protein backbone. We show the applicability of our method to two important applications namely, protein structure matching, and automatically identifying active sites and other biologically significant sub-structures in proteins.