Search results for "Effects"
showing 10 items of 2634 documents
Segmented mixed models with random changepoints: a maximum likelihood approach with application to treatment for depression study
2014
We present a simple and effective iterative procedure to estimate segmented mixed models in a likelihood based framework. Random effects and covariates are allowed for each model parameter, including the changepoint. The method is practical and avoids the computational burdens related to estimation of nonlinear mixed effects models. A conventional linear mixed model with proper covariates that account for the changepoints is the key to our estimating algorithm. We illustrate the method via simulations and using data from a randomized clinical trial focused on change in depressive symptoms over time which characteristically show two separate phases of change.
Varying-time random effects models for longitudinal data: unmixing and temporal interpolation of remote-sensing data
2008
Remote sensing is a helpful tool for crop monitoring or vegetation-growth estimation at a country or regional scale. However, satellite images generally have to cope with a compromise between the time frequency of observations and their resolution (i.e. pixel size). When concerned with high temporal resolution, we have to work with information on the basis of kilometric pixels, named mixed pixels, that represent aggregated responses of multiple land cover. Disaggreggation or unmixing is then necessary to downscale from the square kilometer to the local dynamic of each theme (crop, wood, meadows, etc.). Assuming the land use is known, that is to say the proportion of each theme within each m…
Long-term experiments and strip plot designs
2015
In a long-term experiment usually the experimenter needs to know whether the effect of a treatment varies over time. But time usually has both a fixed and a random effects over the output and the difficulty in the analysis depends on the particular design considered and the availability of covariates. Actually, as shown in the paper, the presence of covariates can be very useful to model the random effect of time. In this paper a model to analyze data from a long-term strip plot design with covariates is proposed. Its effectiveness will be tested using both simulated and real data from a crop rotation experiment.
Bayesian longitudinal models for paediatric kidney transplant recipients
2015
Chronic kidney disease is a progressive loss of renal function which results in the inability of the kidneys to properly filter waste from the blood. Renal function is usually estimated by the glomerular filtration rate (eGFR), which decreases with the worsening of the disease. Bayesian longitudinal models with covariates, random effects, serial correlation and measurement error are discussed to analyse the progression of eGFR in first transplanted children taken from a study in Valencia, Spain.
Binding isotope effects as a tool for distinguishing hydrophobic and hydrophilic binding sites of HIV-1 RT.
2014
The current treatment for HIV-1 infected patients consists of a cocktail of inhibitors, in an attempt to improve the potency of the drugs by adding the possible effects of each supplied compound. In this contribution, nine different inhibitors of HIV-1 RT, one of the three key proteins responsible for the virus replication, have been selected to develop and test a computational protocol that allows getting a deep insight into the inhibitors’ binding mechanism. The interaction between the inhibitors and the protein have been quantified by computing binding free energies through FEP calculations, while a more detailed characterization of the kind of inhibitor–protein interactions is based on …
Design and synthesis of pironetin analogue/colchicine hybrids and study of their cytotoxic activity and mechanisms of interaction with tubulin
2014
We here report the synthesis of a series of 12 hybrid molecules composed of a colchicine moiety and a pironetin analogue fragment. The two fragments are connected through an ester-amide spacer of variable length. The cytotoxic activities of these compounds and their interactions with tubulin have been investigated. Relations between the structure and activity are discussed. Since the spacer is not long enough to permit a simultaneous binding of the hybrid molecules to the colchicine and pironetin sites on tubulin, a further feature investigated was whether these molecules would interact with the latter through the pironetin end (irreversible covalent binding) or through the colchicine end (…
Do dynamic effects play a significant role in enzymatic catalysis? A theoretical analysis of formate dehydrogenase.
2010
A theoretical study of the protein dynamic effects on the hydride transfer between the formate anion and nicotinamide adenine dinucleotide (NAD + ), catalyzed by formate dehydrogenase (FDH), is presented in this paper. The analysis of free downhill molecular dynamic trajectories, performed in the enzyme and compared with the reaction in aqueous solution, has allowed the study of the dynamic coupling between the reacting fragments and the protein or the solvent water molecules, as well as an estimation of the dynamic effect contribution to the catalytic effect from calculation of the transmission coefficient in the enzyme and in solution. The obtained transmission coefficients for the enzyme…
NMR studies on [Rh(η6-arene)(P(OPH)3)2]ClO4 in the presence of acetone-d6. Arene dissociation and dynamic behaviour of the solvent complex
1985
Abstract Dissociation of the complexes [Rh(η 6 -arene)L 2 ]ClO 4 (arene = mesitylene (Ia), toluene (Ib) and benzene (Ic); L = P(OPh) 3 ) with loss of the arene ligand in CD 2 Cl 2 / acetone- d 6 (95/5 mol/mol) has been studied by 31 P NMR spectroscopy; for initial 0.025 M concentrations of degrees of dissociation were 0.23, 0.33 and 0.85, respectively. The dissociations were first-order, with half-lifes of 31 (Ia), 1.2 (Ib) and 0.7 (Ic) h. The solvent complex [Rh(acetone) m L 2 ]ClO 4 produced by these dissociation reactions showed unusual dynamic structural behaviour. In dry acetone the two phosphorus nuclei were magnetically equivalent (species II-A 2 ), whereas in acetone solutions conta…
Are there dynamical effects in enzyme catalysis? Some thoughts concerning the enzymatic chemical step.
2015
Highlights • The possible role of enzymatic reaction dynamical effects is examined. • Solution reactions usefully inform the issue of dynamical effects in enzymes. • Division into regions containing and away from the transition state is important. • Motions in passage to/from the transition state need not lead to dynamical effects. • Transition State Theory is usually a reasonable description of enzyme kinetics.
Antiproliferative Oleanane Saponins from Meryta denhamii
2008
Eight new oleanane saponins (1- 8) together with four know saponins (9-12) were isolated from the aerial parts of Meryta denhamii. Their structures were elucidated by 1D and 2D NMR experiments including 1D TOCSY, DQF-COSY, ROESY, HSQC, and HMBC spectroscopy, as well as ESIMS analysis. The antiproliferative activity of all compounds was evaluated using three murine and human cancer cell lines: J774.A1, HEK-293, and WEHI-164.