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PubMed2005

Theoretical study of inversion and topomerization processes of substituted cyclohexanes: the relevance of the energy 3D hypersurface.

Although the potential energy surface of highly symmetric cyclohexane has been extensively reviewed, no attention has been paid to the study of the effect of substitution of a methylene group by a heteroatom. The substitution may cause changes in molecular symmetry as well as the dipole moment, and the unshared electron pairs associated with the heteroatom may also introduce changes in molecular reactivity. However, these phenomena are not yet completely understood. To address these issues, a rigorous description of the inversion-topomerization process of methylcyclohexane and a revision of the conformational potential energy of oxane and thiane are presented. Moreover, the usefulness of providing a three-dimensional representation of these processes is discussed. In the case of methylcyclohexane, calculations show that three transition states are associated with inversion and four more with topomerization. In contrast, for oxane and thiane, only two transition states are involved with inversion and two with topomerization. Two fundamental conclusions can be drawn from this study. The first is that the inversion process occurs through elementary, stages that we have denoted "conformational elemental stages", which is an analogous term to that used for reaction mechanism description (minima-transition state-minima) where several elemental steps take place. The second conclusion is that two independent processes, inversion and topomerization, are connected by some common conformers. The inversion process controls the ring interchange, while topomerization allows exchange between skewed boats.

Journal Article↗
PubMed2001

Linear inverse source estimate of combined EEG and MEG data related to voluntary movements.

A method for the modeling of human movement-related cortical activity from combined electroencephalography (EEG) and magnetoencephalography (MEG) data is proposed. This method includes a subject's multi-compartment head model (scalp, skull, dura mater, cortex) constructed from magnetic resonance images, multi-dipole source model, and a regularized linear inverse source estimate based on boundary element mathematics. Linear inverse source estimates of cortical activity were regularized by taking into account the covariance of background EG and MEG sensor noise. EEG (121 sensors) and MEG (43 sensors) data were recorded in separate sessions whereas normal subjects executed voluntary right one-digit movements. Linear inverse source solution of EEG, MEG, and EEG-MEG data were quantitatively evaluated by using three performance indexes. The first two indexes (Dipole Localization Error [DLE] and Spatial Dispersion [SDis]) were used to compute the localization power for the source solutions obtained. Such indexes were based on the information provided by the column of the resolution matrix (i.e., impulse response). Ideal DLE values tend to zero (the source current was correctly retrieved by the procedure). In contrast, high DLE values suggest severe mislocalization in the source reconstruction. A high value of SDis at a source space point mean that such a source will be retrieved by a large area with the linear inverse source estimation. The remaining performance index assessed the quality of the source solution based on the information provided by the rows of the resolution matrix R, i.e., resolution kernels. The i-th resolution kernels of the matrix R describe how the estimation of the i-th source is distorted by the concomitant activity of all other sources. A statistically significant lower dipole localization error was observed and lower spatial dispersion in source solutions produced by combined EEG-MEG data than from EEG and MEG data considered separately (P < 0.05). These effects were not due to an increased number of sensors in the combined EEG-MEG solutions. They result from the independence of source information conveyed by the multimodal measurements. From a physiological point of view, the linear inverse source solution of EEG-MEG data suggested a contralaterally preponderant bilateral activation of primary sensorimotor cortex from the preparation to the execution of the movement. This activation was associated with that of the supplementary motor area. The activation of bilateral primary sensorimotor cortical areas was greater during the processing of afferent information related to the ongoing movement than in the preparation for the motor act. In conclusion, the linear inverse source estimate of combined MEG and EEG data improves the estimate of movement-related cortical activity.

Dura Mater↗
PubMed2004

Charge inversion mass spectrometry: dissociation of resonantly neutralized molecules.

Charge inversion mass spectrometry is an MS/MS method in which the electric charge of the precursor ions is opposite to that of the secondary product ions. Charge inversion mass spectrometry is classified into four types depending on the electric charge and time scale of collisions. Charge inversion mass spectrometry using collisions with gaseous targets in the keV energy collision range has provided insights into the structures and reactions of ions and neutral molecules. The characteristics of charge inversion experiments are presented in terms of the reaction endothermicities and the cross sections and their dependence on the target species. In the case of rare-gas or simple molecular targets, double-electron transfer in one collision is effective to form positive ions from negative ions, while, in the case of alkali metal targets, successive single-electron transfers in two collisions is effective to form negative ions from positive ions. On the basis of the observed target-density dependence of the product ion intensity and thermochemical considerations for internal energy distribution using thermometer molecules, the charge inversion processes using alkali metal targets have been confirmed to occur by electron transfers in successive collisions and the dissociation processes are found to occur in energy-selected neutral species formed from near-resonant neutralization with alkali metal targets. While collisionally activated dissociation (CAD) is due to dissociation of activated ions with broad internal energy distributions, the charge inversion process using alkali metal targets is due to dissociation of energy-selected neutral species with narrow internal energy distributions. The charge inversion/alkali metal spectra provide clear differentiation of the isomeric cations of C(2)H(2), C(3)H(4) and dichlorobenzenes. The CAD spectra of these isomeric cations are similar.

Electrochemistry↗
PubMed2004

TurboFLASH FAIR imaging with optimized inversion and imaging profiles.

Optimal implementation of pulsed arterial spin labeling (PASL) methods such as flow-sensitive alternating inversion recovery (FAIR), require the minimization of interactions between the inversion and imaging slabs. For FAIR, the inversion:imaging slice thickness ratio (STR) is usually at least 3:1 in order to fully contain the extent of the imaging slice. The resulting gap exacerbates the transit time. So far, efforts to minimize the STR have concentrated on the inversion profile. However, the imaging profile remains a limiting factor especially for rapid sequences such as turbo fast low-angle shot (TurboFLASH) which uses short pulses. This study reports the implementation of a TurboFLASH sequence with optimized inversion and imaging profiles. Slice-selection is achieved with a preparation module incorporating a pair of identical adiabatic frequency offset corrected inversion (FOCI) pulses. The optimum radiofrequency (RF) and gradient scheme for this pulse combination is described, and the relaxation characteristics of the slice-selection scheme are investigated. Phantom experiments demonstrate a reduction in the STR to approximately 1.13:1. Implementation in an animal model is described, and the benefit of the improved profile in probing the sensitivity of the flow signal to tagging geometry is demonstrated. Sensitivity to transit time effects can be minimized with this sequence, and ASL methodologies can be better explored as a result of the improved conformance with the ideal of square slice profiles.

Animals↗
PubMed1995

Quantification of relative cerebral blood flow change by flow-sensitive alternating inversion recovery (FAIR) technique: application to functional mapping.

Relative cerebral blood flow changes can be measured by a novel simple blood flow measurement technique with endogenous water protons as a tracer based on flow-sensitive alternating inversion recovery (FAIR). Two inversion recovery (IR) images are acquired by interleaving slice-selective inversion and nonselective inversion. During the inversion delay time after slice-selective inversion, fully magnetized blood spins move into the imaging slice and exchange with tissue water. The signal enhancement (FAIR image) measured by the signal difference between two images is directly related to blood flow. For functional MR imaging studies, two IR images are alternatively and repeatedly acquired during control and task periods. Relative signal changes in the FAIR images during the task periods represent the relative regional cerebral blood flow changes. The FAIR technique has been successfully applied to functional brain mapping studies in humans during finger opposition movements. The technique is capable of generating microvascular-based functional maps.

Brain↗
PubMed1994

Structural rearrangements, including parallel inversions, within the chloroplast genome of Anemone and related genera.

Chloroplast DNA cleavage sites for 10 restriction enzymes were mapped for 46 species representing all sections of Anemone, four closely related genera (Clematis, Pulsatilla, Hepatica, and Knowltonia), and three more distantly related outgroups (Caltha, Ranunculus, and Adonis). Comparison of the maps revealed that the chloroplast genomes of Anemone and related genera have sustained an unusual number and variety of rearrangements. A single inversion of a 42-kb segment was found in the large single-copy region of Adonis aestivalis. Two types of rearrangements were found in the chloroplast genome of Clematis, Anemone, Pulsatilla, Hepatica, and Knowltonia: An approximately 4-kb expansion of the inverted repeat and four inversions within the large single-copy region. These rearrangements support the monophyletic status of these genera, clearly separating them from Caltha, Ranunculus, and Adonis. Two further inversions were found in two Clematis species and three Anemone species. While appearing to support a monophyletic grouping for these taxa, these two inversions conflict with data from both chloroplast restriction sites and morphology and are better interpreted as having occurred twice independently. These are the first two documented cases of homoplastic inversions in chloroplast DNA. Finally, the second intron of the chloroplast rps 12 gene was shown to have been lost in the common ancestor of the same three Anemone species that feature the two homoplastic inversions.

Base Sequence↗
PubMed1993

De novo and inverse folding predictions of protein structure and dynamics.

In the last two years, the use of simplified models has facilitated major progress in the globular protein folding problem, viz., the prediction of the three-dimensional (3D) structure of a globular protein from its amino acid sequence. A number of groups have addressed the inverse folding problem where one examines the compatibility of a given sequence with a given (and already determined) structure. A comparison of extant inverse protein-folding algorithms is presented, and methodologies for identifying sequences likely to adopt identical folding topologies, even when they lack sequence homology, are described. Extension to produce structural templates or fingerprints from idealized structures is discussed, and for eight-membered beta-barrel proteins, it is shown that idealized fingerprints constructed from simple topology diagrams can correctly identify sequences having the appropriate topology. Furthermore, this inverse folding algorithm is generalized to predict elements of supersecondary structure including beta-hairpins, helical hairpins and alpha/beta/alpha fragments. Then, we describe a very high coordination number lattice model that can predict the 3D structure of a number of globular proteins de novo; i.e. using just the amino acid sequence. Applications to sequences designed by DeGrado and co-workers [Biophys. J., 61 (1992) A265] predict folding intermediates, native states and relative stabilities in accord with experiment. The methodology has also been applied to the four-helix bundle designed by Richardson and co-workers [Science, 249 (1990) 884] and a redesigned monomeric version of a naturally occurring four-helix dimer, rop. Based on comparison to the rop dimer, the simulations predict conformations with rms values of 3-4 A from native. Furthermore, the de novo algorithms can assess the stability of the folds predicted from the inverse algorithm, while the inverse folding algorithms can assess the quality of the de novo models. Thus, the synergism of the de novo and inverse folding algorithm approaches provides a set of complementary tools that will facilitate further progress on the protein-folding problem.

Algorithms↗
PubMed2005

Stabilizing effects of ankle bracing under a combination of inversion and axial compression loading.

The combined effects of bracing, axial compression and inversion rotation on the ankle-subtalar complexes were evaluated. Ex vivo tests under the load-controlled condition were performed on six cadaver ankle specimens using a six degree-of-freedom fixture. Inversion rotation was measured while subjecting the ankle-subtalar complex to a 2.5 N-m inversion moment and a combination of the testing variables (brace type, no brace, 178 N axial compression load, no compression load, 0 degrees and 20 degrees of plantar flexion) for a total of 16 tests per specimen. Three commercially available braces (two semirigid types and one lace up type) were evaluated. An axial compression load significantly decreased ankle-subtalar motion in unbraced ankles for the tested inversion moment. The contribution of bracing to stabilization of the ankle was smaller in the axial loading condition than in the no axial loading condition. The semirigid braces had greater stabilizing effects in response to the inversion moment than the lace up brace. Stabilizing effects of bracing were significantly greater in 20 degrees of plantar flexion than in 0 degrees of plantar flexion. The most common mechanism for an ankle sprain injury is inversion rotation on a weight-bearing ankle. Therefore, we should not overestimate stabilizing effects of bracing from evaluations of bracing without axial compression loading.

Adult↗
PubMed2005

Inverse relationship between exercise economy and oxidative capacity in muscle.

An inverse relationship has been shown between running and cycling exercise economy and maximum oxygen uptake (VO2max). The purposes were: 1) determine the relationship between walking economy and VO2max; and 2) determine the relationship between muscle metabolic economy and muscle oxidative capacity and fiber type. Subjects were 77 premenopausal normal weight women. Walking economy (1/VO2max) was measured at 3 mph and VO2max during graded treadmill test. Muscle oxidative phosphorylation rate (OxPhos), and muscle metabolic economy (force/ATP) were measured in calf muscle using 31P MRS during isometric plantar flexion at 70 and 100% of maximum force, (HI) and (MI) respectively. Muscle fiber type and citrate synthase activity were determined in the lateral gastrocnemius. Significant inverse relationships (r from -0.28 to -0.74) were observed between oxidative metabolism measures and exercise economy (walking and muscle). Type IIa fiber distribution was inversely related to all measures of exercise economy (r from -0.51 to -0.64) and citrate synthase activity was inversely related to muscle metabolic economy at MI (r = -0.56). In addition, Type IIa fiber distribution and citrate synthase activity were positively related to VO2max and muscle OxPhos at HI and MI (r from 0.49 to 0.70). Type I fiber distribution was not related to any measure of exercise economy or oxidative capacity. Our results support the concept that exercise economy and oxidative capacity are inversely related. We have demonstrated this inverse relationship in women both by indirect calorimetry during walking and in muscle tissue by 31P MRS.

Adult↗
PubMed1989

Chiral inversion of 2-arylpropionic acid non-steroidal anti-inflammatory drugs--1. In vitro studies of ibuprofen and flurbiprofen.

The mechanism of inversion of the enantiomers of 2-arylpropionic acids was investigated in vitro using tissue homogenates. Crude rat liver homogenate was shown to mediate the inversion of R to S-ibuprofen, but not inversion of the S to the R-enantiomer. Inversion required CoA and ATP as cofactors. In contrast, R-ibuprofen was not inverted by homogenates of kidney or small intestine and there was no inversion of the enantiomers of flurbiprofen by any of these tissue homogenates. Long-chain acyl-CoA synthetase was partially purified from rat liver microsomes and bound to Matrex Gel Red A. R-Ibuprofen was shown to be a substrate for this enzyme while S-ibuprofen and R and S-flurbiprofen were not substrates. These data are consistent with the hypothesis that the stereospecificity of inversion is controlled by the acyl-CoA synthetase. R-Ibuprofen-CoA did not racemize in either buffer solution (pH 7.4) or human plasma consistent with the hypothesis that racemization of the CoA thioesters is mediated enzymatically.

Animals↗
PubMed1994

Spectral estimation of EEG signals using cascaded inverse filters.

While most of the studies on application of autoregressive (AR) methods to EEG signals have considered direct modelling of EEG data, this paper considers the inverse problem of passing the EEG signal through an inverse filter and shows how such inverse filters when cascaded give an improved spectral estimate of the input data. It is shown how a proper choice of model orders of such cascaded inverse filters leads to better spectral estimation of an EEG signal than by conventional AR filters. An EEG signal, when first passed through a low order inverse filter, actually results in a signal with reduced dynamic range and thus a second inverse filter with higher order gives much better spectral peaks. In fact, such cascading operation reduces the problem of ill conditioning of the autocorrelation matrix thus yielding better results. The analysis has been performed using real EEG data.

Adult↗
PubMed2005

Properties of Barrington's neurones in cats: units that fire inversely with micturition contraction.

Barrington's nucleus contains neurones that decrease their firing during micturition contraction, as well as neurones that increase their firing during this phase. These neurones are commonly termed inverse neurones and direct neurones, respectively. The aims of the present study were to determine whether inverse neurones send descending axons to the spinal cord and to clarify how these neurones regulate bladder contractility. Forty-five single neurones were recorded from the dorsolateral pontine tegmentum. Spinal-projecting neurones were identified by antidromic stimulation of the spinal cord. More than half of inverse neurones were located outside Barrington's nucleus. Only three were spinal-projecting neurones. The results were in marked contrast with direct neurones that we studied previously: the majority of them were located within Barrington's nucleus, and 56% were spinal-projecting neurones. The firing frequency of inverse neurones ranged between 6 and 37 Hz during the relaxation phase of the micturition contraction-relaxation rhythm. The firing of all neurones began to decrease within 8 s after the onset of micturition contraction. During micturition contraction, neurones displayed little firing, being virtually silent (n = 29) or displayed weak tonic firing (3-11 Hz; n = 16). All neurones began to increase their firing within 8 seconds after the onset of bladder relaxation. These results suggest that inverse neurones do not trigger bladder contraction or relaxation, despite the finding that a few of them send descending axons to the spinal cord. One possible role of the inverse neurone is to regulate firing activities of direct neurones in Barrington's nucleus.

Action Potentials↗
PubMed2005

Relationship between gait biomechanics and inversion sprains: a prospective study of risk factors.

This prospective study determined gait related risk factors for inversion sprains in 223 physical education students. Static lower leg alignment was determined, and 3D-kinematics combined with plantar pressure profiles were collected. After evaluation, the same sports physician registered all sports injuries during the next 6-18 months. During this period, 21 subjects had an inversion sprain, one of whom had a bilateral sprain. Twenty-two ankles, 12 left and 10 right comprised the inversion sprain group and both feet of 36 non-injured subjects acted as controls. Comparison of the two groups revealed that the gait of subjects who are at risk of sustaining an inversion sprain had a laterally situated centre of pressure at initial contact. These subjects also showed a mobile foot type at first metatarsal contact, forefoot flat and heel off. In this type the foot is more pronated over a prolonged period and accompanied by more pressure underneath the medial side of the foot and a delayed maximal knee flexion. Resupination is delayed and roll off does not occur across the hallux, but more laterally, probably because of the diminished support at the first metatarsophalangeal joint. Total foot contact time was also longer in the inversion sprain group compared with controls. The findings of this study suggest that effective prevention and rehabilitation of inversion sprains should include attention to gait patterns and adjustments of foot biomechanics.

Adolescent↗
PubMed2004

Methods and limitations of NMR data inversion for fluid typing.

We introduce two NMR inversion methods within the framework of 1D NMR to extract fluid saturations by varying echo spacing and wait time. The first method connects the T2 distribution of each fluid with the overall apparent T2 distribution using a shift matrix. Each fluid's saturation and T2 distribution are extracted by minimizing the difference between the model T2 distributions and measured apparent T2 distributions. The second method relates a model T2 distribution of each fluid with CPMG echo trains using a global evolution matrix that governs the evolution of magnetization under T1, T2 relaxation, and diffusion. These methods will be useful whenever data are not sufficient for 2D NMR inversion. They are also much faster than 2D for fluid typing. We also point out an inherent limitation associated with NMR inversion methods for fluid typing. Whenever there is singularity in the inversion matrix caused by similar behavior of model function for different fluids, most inversion algorithms remove the solution space associated with the singularity and choose a solution vector of the minimum length. This results in equal proportions of different fluids in the final answer. If prior knowledge such as saturation or T2 shape of the oil is available, there are several methods to tailor the solution to our desired outcome. However, if there is no prior knowledge available, such ambiguity always exists irregardless of the inversion schemes.

Journal Article↗
PubMed2004

Chromosomal inversion polymorphisms and adaptation.

Chromosomal inversion polymorphisms continue to be identified from an increasing number of populations of insects, plants, bacteria and humans. In the fruit fly Drosophila, chromosomal polymorphisms were used in classic studies of natural selection. Recent molecular genetic studies suggest that inversion polymorphisms are dynamical systems. These studies also indicate patterns of disequilibrium and variation that are consistent with co-adapted gene complexes. Although these complexes have yet to be identified, recent studies have identified traits, such as body size, that are linked to inversion polymorphisms. Selection acting on these polymorphisms is strong because latitudinal clines in inversion frequency become re-established rapidly after a new continent is colonized. A combined molecular and phenotypic approach is helping to identify the role of inversion polymorphisms in adaptive divergence, but the genes responsible for associations between traits and inversion polymorphisms remain to be identified.

Journal Article↗
PubMed2006

Design and modeling of inversion layer ultrasonic transducers using LiNbO3 single crystal.

Using inversion domain engineering controlled by heating temperature, the LiNbO(3) (LNO) piezoelectric plate with both odd and even-order thickness-extensional modes can be excited simultaneously. Therefore, the inversion layer ultrasound transducer is expected to be capable of operating over a wider frequency range. In this paper, the electrical impedance and the acoustic characteristics of LiNbO(3) (LNO) inversion layer transducer have been studied by finite element modeling (FEM). The transducer designed for this study uses a 36 degrees rotated Y-cut LiNbO(3) thin plate with an active element thickness of approximately 100 microm. First the electrical and elastic properties of the 36 degrees rotated Y-cut LNO were obtained by transforming a basic piezoelectric matrix for Z-cut LNO. In order to validate the FEM using the transformed properties several pieces of pure and 50% inversion layer LNO were tested on the electrical impedance analyzer. The modeled impedance characteristics were consistent with the measured data. Next the model was used to design 50-60 MHz transducers using pure and 30% inversion LNO. Two lambda/4 matching layers and a Tungsten loaded epoxy backing were used in these designs. The modeled results show that an over 90% bandwidth transducer can be made with proper matching and 30% inversion layer.

Computer Simulation↗
PubMed2000

Inverse agonism at alpha(2)-adrenoceptors in native tissue.

Several alpha(2)-adrenoceptor antagonists have inverse agonist properties in cell culture systems, usually expressing high levels or a constitutively active form of alpha(2)-adrenoceptors. In characterizing the binding of alpha(2)-adrenoceptor agonists to rat brain tissue sections, we found that conditions known to alter agonist affinity for these receptors, particularly the addition of 100 microM GTP, altered the binding of the alpha(2)-adrenoceptor antagonist, [3H](1,4-benzodioxan-2-methoxy-2-yl)-2-imidazoline hydrochloride (RX821002). In further studies, we found that under our conditions [3H]RX821002 demonstrates inverse agonist properties at alpha(2)-adrenoceptors. This is the first demonstration of inverse agonism at alpha(2)-adrenoceptors in native tissue. We found that the alpha(2)-adrenoceptor antagonist, (2S,12bS)1', 3'-dimethylspiro(1,3,4,5',6,6',7,12b-octahydro-2H-benzo(b)fu ro(2, 3-a)quinazoline)-2,4'-pyrimidin-2'-one (MK-912), did not have clearly discernible inverse agonist properties and acted as a neutral antagonist in these studies. On the other hand, the antagonist rauwolscine actually displayed partial agonist properties in our studies. These findings indicate that the inverse agonist properties of alpha(2)-adrenoceptor antagonists can be demonstrated in native tissue, as well as in tissue culture, and they strengthen the idea that inverse agonist properties may be of physiological and pharmacological importance.

Adrenergic alpha-2 Receptor Agonists↗
PubMed2002

Inverse planning for interstitial gynecologic template brachytherapy: truly anatomy-based planning.

PURPOSE: Commercially available optimization schemes generally result in an undesirable dose distribution, because of the particular shapes of tumors extending laterally from the tandem. Dose distribution is therefore manually obtained by adjusting relative dwell time values until an acceptable solution is found. The objective of this work is to present the clinical application of an inverse planning dose optimization tool for the automatic determination of source dwell time values in the treatment of interstitial gynecologic templates. METHODS AND MATERIALS: In cases where the tumor extends beyond the range of the tandem-ovoid applicator, catheters as well as the tandem are inserted into the paravaginal and parametrial region in an attempt to cover the tumor volume. CT scans of these patients are then used for CT-based dose planning. Dose distribution is obtained manually by varying the relative dwell times until adequate dose coverage is achieved. This manual planning is performed by an experienced physician. In parallel, our in-house inverse planning based on simulated annealing is used to automatically determine which of all possible dwell positions will become active and to calculate the dwell time values needed to fulfill dose constraints applied to the tumor volume and to each organ at risk. To compare the results of these planning methods, dose-volume histograms and isodose distributions were generated for the target and each organ at risk. RESULTS: This procedure has been applied for the dose planning of 12 consecutive interstitial gynecologic templates cases. For all cases, once the anatomy was contoured, the routine of inverse planning based on simulated annealing found the solution to the dose constraints within 1 min of CPU time. In comparison, manual planning took more than 45 min. The inverse planning-generated plans showed improved protection to organs at risk for the same coverage compared to manual planning. CONCLUSION: This inverse planning tool reduced the planning time significantly and produced improved plans with reduced dose to the organs at risk. Furthermore, the inverse planning approach improves the physician's control over treatment. The focus becomes the physician's prescription to the target and his or her compromise due to dose to normal structures.

Algorithms↗