Partition coefficient and molecular flexibility: the concept of lipophilicity space.

The rationale of this study was to investigate molecular flexibility and its influence on physicochemical properties with a view to uncovering additional information on the fuzzy concept of dynamic molecular structure. Indeed, it is now known that computed molecular interaction fields (MIFs) such as molecular electrostatic potentials (MEPs) and lipophilicity potentials (MLPs) are conformation-dependent, as are dipole moments. A database of 125 compounds was used whose conformational space was explored, while conformation-dependent parameters were computed for each non-redundant conformer found in the conformational space of the compounds. These parameters were the virtual log P (log P(MLP), calculated by a MLP approach), the apolar surface area (ASA), polar surface area (PSA), and solvent-accessible surface (SAS). For each compound, the range taken by each parameter (its property space) was divided by the number of rotors taken as an index of flexibility, yielding a parameter termed 'molecular sensitivity'. This parameter was poorly correlated with others (i.e., it contains novel information) and showed the compounds to fall into two broad classes. 'Sensitive' molecules are those whose computed property ranges are markedly sensitive to conformational effects, whereas 'insensitive' (in fact, less sensitive) molecules have property ranges which are comparatively less affected by conformational fluctuations. A pharmacokinetic application is presented.

Shift in cytotype frequency and niche space in the invasive plant Centaurea maculosa.

Polyploidy is often assumed to increase the spread and thus the success of alien plant species, but few empirical studies exist. We tested this hypothesis with Centaurea maculosa Lam., a species native to Europe and introduced into North America approximately 120 years ago where it became highly invasive. We analyzed the ploidy level of more than 2000 plants from 93 native and 48 invasive C. maculosa populations and found a pronounced shift in the relative frequency of diploid and tetraploid cytotypes. In Europe diploid populations occur in higher frequencies than tetraploids and only four populations had both cytotypes, while in North America diploid plants were found in only one mixed population and thus tetraploids clearly dominated. Our results showed a pronounced shift in the climatic niche between tetraploid populations in the native and introduced range toward drier climate in North America and a similar albeit smaller shift between diploids and tetraploids in the native range. The field data indicate that diploids have a predominately monocarpic life cycle, while tetraploids are often polycarpic. Additionally, the polycarpic life-form seems to be more prevalent among tetraploids in the introduced range than among tetraploids in the native range. Our study suggests that both ploidy types of C. maculosa were introduced into North America, but tetraploids became the dominant cytotype with invasion. We suggest that the invasive success of C. maculosa is partly due to preadaptation of the tetraploid cytotype in Europe to drier climate and possibly further adaptation to these conditions in the introduced range. The potential for earlier and longer seed production associated with the polycarpic life cycle constitutes an additional factor that may have led to the dominance of tetraploids over diploids in the introduced range.

Free-breathing 3D steady-state free precession coronary MR angiography with radial k-space sampling: comparison with cartesian k-space sampling and cartesian gradient-echo coronary MR angiography--pilot study.

The authors compared radial steady-state free precession (SSFP) coronary magnetic resonance (MR) angiography, cartesian k-space sampling SSFP coronary MR angiography, and gradient-echo coronary MR angiography in 16 healthy adults and four pilot study patients. Standard gradient-echo MR imaging with a T2 preparatory pulse and cartesian k-space sampling was the reference technique. Image quality was compared by using subjective motion artifact level and objective contrast-to-noise ratio and vessel sharpness. Radial SSFP, compared with cartesian SSFP and gradient-echo MR angiography, resulted in reduced motion artifacts and superior vessel sharpness. Cartesian SSFP resulted in increased motion artifacts (P <.05). Contrast-to-noise ratio with radial SSFP was lower than that with cartesian SSFP and similar to that with the reference technique. Radial SSFP coronary MR angiography appears preferable because of improved definition of vessel borders.

Evaluating effects of spectral training data distribution on continuous field mapping performance

Continuous field mapping has to address two conflicting remote sensing requirements when collecting training data. On one hand, continuous field mapping trains fractional land cover and thus favours mixed training pixels. On the other hand, the spectral signature has to be preferably distinct and thus favours pure training pixels. The aim of this study was to evaluate the sensitivity of training data distribution along fractional and spectral gradients on the resulting mapping performance. We derived four continuous fields (tree, shrubherb, bare, water) from aerial photographs as response variables and processed corresponding spectral signatures from multitemporal Landsat 5 TM data as explanatory variables. Subsequent controlled experiments along fractional cover gradients were then based on generalised linear models. Resulting fractional and spectral distribution differed between single continuous fields, but could be satisfactorily trained and mapped. Pixels with fractional or without respective cover were much more critical than pure full cover pixels. Error distribution of continuous field models was non-uniform with respect to horizontal and vertical spatial distribution of target fields. We conclude that a sampling for continuous field training data should be based on extent and densities in the fractional and spectral, rather than the real spatial space. Consequently, adequate training plots are most probably not systematically distributed in the real spatial space, but cover the gradient and covariate structure of the fractional and spectral space well. (C) 2009 International Society for Photogrammetry and Remote Sensing, Inc. (ISPRS). Published by Elsevier B.V. All rights reserved.

Auditory-somatosensory multisensory interactions are spatially modulated by stimulated body surface and acoustic spectra

Previous research has provided inconsistent results regarding the spatial modulation of auditory-somatosensory interactions. The present study reports three experiments designed to investigate the nature of these interactions in the space close to the head. Human participants made speeded detection responses to unimodal auditory, somatosensory, or simultaneous auditory-somatosensory stimuli. In Experiment 1, electrocutaneous stimuli were presented to either earlobe, while auditory stimuli were presented from the same versus opposite sides, and from one of two distances (20 vs. 70cm) from the participant's head. The results demonstrated a spatial modulation of auditory-somatosensory interactions when auditory stimuli were presented from close to the head. In Experiment 2, electrocutaneous stimuli were delivered to the hands, which were placed either close to or far from the head, while the auditory stimuli were again presented at one of two distances. The results revealed that the spatial modulation observed in Experiment 1 was specific to the particular body part stimulated (head) rather than to the region of space (i.e. around the head) where the stimuli were presented. The results of Experiment 3 demonstrate that sounds that contain high-frequency components are particularly effective in eliciting this auditory-somatosensory spatial effect. Taken together, these findings help to resolve inconsistencies in the previous literature and suggest that auditory-somatosensory multisensory integration is modulated by the stimulated body surface and acoustic spectra of the stimuli presented.