Adherencia terapéutica de pacientes con riesgo cardiovascular en atención primaria. Proyecto REAAP / Therapeutic adherence of patients with cardiovascular risk in primary care. REAAP project

Objetivo Describir las percepciones y las experiencias cotidianas de los médicos de atención primaria (AP) en el abordaje de la falta de adherencia terapéutica en pacientes con riesgo cardiovascular, así como sus expectativas y las posibles áreas de mejora. Material y métodos Estudio cualitativo (en el marco del proyecto REAAP: Red de Expertos en Adherencia de Atención Primaria) realizado en varias comunidades autónomas de España a partir de un cuestionario de respuesta abierta completado por médicos de AP. Los escritos se analizaron mediante el método marco o Framework Analysis para orientar la codificación de los temas. Resultados Participaron 18 médicos, de cuyas respuestas se identificaron tres temas principales: abordaje de la adherencia durante la práctica clínica, barreras que dificultan una correcta adherencia e intervenciones para mejorar la adherencia. Las estrategias más señaladas para facilitar la adherencia terapéutica de los pacientes fueron: mejorar la comunicación médico-paciente y la continuidad asistencial, involucrar a las farmacias comunitarias y simplificar el tratamiento prescribiendo fármacos a combinaciones fijas. Conclusiones Los médicos asistenciales de AP apuntan a que no existe una estrategia ideal que por sí sola facilite la adherencia terapéutica, siendo necesario combinar varias intervenciones para optimizarla. Conocer la problemática y las herramientas disponibles y ausentes en la práctica habitual permitirá un mejor abordaje de la adherencia de los pacientes. En esta línea, iniciativas como el proyecto REAAP son un medio importante para que el personal sanitario, y el resto de actores implicados reconozcan la importancia que merece esta cuestión (AU)

Objective To describe the perceptions and daily experiences of primary care (PC) physicians in dealing with the lack of therapeutic adherence in patients with cardiovascular risk, as well as their expectations and possible areas for improvement. Material and methods A qualitative study (within the framework of the REAAP project: Network of Experts in Adherence in Primary Care) carried out in several autonomous communities in Spain using an open-ended questionnaire completed by PC physicians and analyzed using the framework analysis method to guide the coding of the topics. Results Eighteen physicians participated, and three main themes were identified from their responses: an approach to adherence during clinical practice, barriers that hinder the appropriate adherence, and interventions to improve it. The strategies most frequently mentioned to facilitate patients’ therapeutic adherence were improving physician-patient communication and continuity of care, involving community pharmacies, and simplifying treatment by prescribing drugs in fixed combinations. Conclusions There is no single ideal strategy to facilitate therapeutic adherence, and it is necessary to combine several interventions to optimize it. The first step is to understand the problems and the tools available. Initiatives such as the REAAP project are an important means to improve patient adherence, and for healthcare personnel to recognize the importance that this issue deserves (AU)

[Therapeutic adherence of patients with cardiovascular risk in primary care. REAAP project]. / Adherencia terapéutica de pacientes con riesgo cardiovascular en atención primaria. Proyecto REAAP.

OBJECTIVE: To describe the perceptions and daily experiences of primary care (PC) physicians in dealing with the lack of therapeutic adherence in patients with cardiovascular risk, as well as their expectations and possible areas for improvement. MATERIAL AND METHODS: A qualitative study (within the framework of the REAAP project: Network of Experts in Adherence in Primary Care) carried out in several autonomous communities in Spain using an open-ended questionnaire completed by PC physicians and analyzed using the framework analysis method to guide the coding of the topics. RESULTS: Eighteen physicians participated, and three main themes were identified from their responses: an approach to adherence during clinical practice, barriers that hinder the appropriate adherence, and interventions to improve it. The strategies most frequently mentioned to facilitate patients' therapeutic adherence were improving physician-patient communication and continuity of care, involving community pharmacies, and simplifying treatment by prescribing drugs in fixed combinations. CONCLUSIONS: There is no single ideal strategy to facilitate therapeutic adherence, and it is necessary to combine several interventions to optimize it. The first step is to understand the problems and the tools available. Initiatives such as the REAAP project are an important means to improve patient adherence, and for healthcare personnel to recognize the importance that this issue deserves.

Analytical potential energy surface and dynamics for the OH + CH3OH reaction.

Using as functional form a combination of valence bond and mechanic molecular terms a new full-dimensional potential energy surface was developed for the title reaction, named PES-2022, which was fitted to high-level ab initio calculations at the coupled-cluster singles, doubles, and perturbative triples-F12 explicitly correlated level on a representative number of points describing the reactive system. This surface simultaneously describes the two reaction channels, hydrogen abstraction from the methyl group [(R1) path] and from the alcohol group [(R2) path] of methanol to form water. PES-2022 is a smooth and continuous surface, which reasonably describes the topology of this reactive system from reactants to products, including the intermediate complexes present in the system. Based on PES-2022 an exhaustive dynamics study was performed using quasi-classical trajectory calculations under two different initial conditions: at a fixed room temperature, for direct comparison with the experimental evidence and at different collision energies, to analyze possible mechanisms of reaction. In the first case, the available energy was mostly deposited as water vibrational energy, with the vibrational population inverted in the stretching modes and not inverted in the bending modes, reproducing the experimental evidence. In the second case, the analysis of different dynamics magnitudes (excitation functions, product energy partitioning, and product scattering distributions), allows us to suggest different mechanisms for both (R1) and (R2) paths: a direct mechanism for the (R2) path vs an indirect one, related with "nearly trapped" trajectories in the intermediate complexes, for the (R1) path.

Theoretical study of the O(3P) + SiH4 reaction: global potential energy surface, kinetics and dynamics study.

In order to understand the gas-phase hydrogen abstraction reaction between O(3P) and silane we began by developing the first full-dimensional analytical potential energy surface, named PES-2022. It is basically a valence bond function augmented with molecular mechanic terms describing in an intuitive way stretching and bending nuclei motions, and it is fitted to high level ab initio calculations. The surface presents continuous and smooth behaviour, with analytical first energy derivatives, on which the hydrogen atoms in silane are permutationally symmetric. Based on PES-2022, a kinetics study was performed using the variational transition-state theory with multidimensional tunnelling corrections in the temperature range of 300-1000 K. We observed that experimental and theoretical results show widely spread results, both in absolute value and temperature dependence, possibly because they include the reactivity from both O(3P) and O(1D) electronic states, which present different mechanisms and multiple channels. When the comparison is performed on the same footing, O(3P) + SiH4 → HO + SiH3, the present results agree with Ding and Marshall's experiments and with Zhang et al.'s theoretical rate constants. The kinetic isotope effects (KIEs) reproduced the only experimental value, improving previous theoretical results. Finally, a dynamics study was performed on PES-2022 using quasi-classical trajectory calculations under two different initial conditions, at fixed room temperature and at a fixed collision energy of 8.0 kcal mol-1. In the first case, the available energy deposited as HO(v) vibration was 47%, with population inversion, P(v = 0)/P(v = 1) = 11/89%, reproducing the experimental evidence. In the second case, the experimental product translational distribution was reasonably simulated, while the angular product distribution presented opposite behaviour, backward versus forward. On analysing this discrepancy, we found that while in the present work the O(3P) + SiH4 reaction was reported, in the experiment both O(3P) and O(1D) electronic states are reported. So, the comparison was not performed on the same footing. In sum, agreement of the present results with experiments permits us to be reasonably optimistic about the quality and accuracy of the new PES, and at the same time to highlight the fact that theory/experiment comparisons must be performed on the same footing.

Global potential energy surface and product pair-correlated distributions for the F(2P) + SiH4 reaction - comparison with experiments.

In this paper we study the gas-phase hydrogen abstraction reaction between fluorine atoms and silane in a three-step process: potential energy surface, kinetics and dynamics. Firstly, we developed for the first time an analytical full-dimensional surface, named PES-2021, using high-level explicitly-correlated ab initio data as the input. PES-2021 represents a continuous and smooth potential with analytical gradients and includes intuitive concepts (stretching and bending nuclear motions). Based on the PES-2021 quasi-classical trajectory (QCT) calculations were performed to analyse the kinetics and dynamics. Secondly, in the kinetics study at room temperature we observed a very fast reaction with a rate constant of 3.90 × 10-10 cm3 molecule-1 s-1, reproducing the scarce experimental evidence. Finally, the third step is the dynamics study, which was performed under two different conditions, a temperature of 77 K and a collision energy of 2.5 kcal mol-1, for direct comparison with experiments. In the first case, we found the largest fraction, 44%, deposited as HF(v) vibration, where the most populated states were HF(v = 2, 3), both results reproducing the experimental evidence. The largest discrepancy with the experiment was found in the HF(j) rotational distribution, where hotter distributions were found, this discrepancy being associated with limitations of the QCT method. The second case, E = 2.5 kcal mol-1, was a state-to-state correlated study and, therefore, more difficult. The theory overestimates (again) and consequently underestimates, respectively, the rotational and vibrational fractions of the HF(v,j) product as compared with experiments. While experimentally the SiH3 product appears excited only in the umbrella mode, ν2 = 0-5, correlated with the HF(v) co-product vibrational excited in v = 3 and 4, theoretically a wider vibrational distribution is found in both products, and these distributions have, obviously, an influence on the product correlated speed distributions. However, the product correlated angular distribution is well reproduced. In general, these results allowed us to test the capacity of PES-2021 + QCT tools to simulate the experimental evidence, revealing that agreement is better when average properties are compared, making the comparison worse when state-to-state properties are compared. Different causes of the theory/experiment discrepancies were analysed, and it was found that they are due, mainly, to limitations of the QCT method.

Theoretical study of the Cl(2P) + SiH4 reaction: global potential energy surface and product pair-correlated distributions. Comparison with experiment.

For the theoretical study of the title reaction, an analytical full-dimensional potential energy surface named PES-2021 was developed for the first time, by fitting high-level explicitly-correlated ab initio data. This reaction presented high exothermicity, (298 K) = -11.6 kcal mol-1, reproducing the experimental evidence; it is a barrierless reaction and no intermediate complexes were found. PES-2021 is a continuous and smooth potential energy surface, it includes intuitive concepts in its development and fitting, such as stretching and bending nuclear motions, and it presents analytical first energy derivatives. Based on PES-2021, kinetics and dynamics studies were carried out using quasi-classical trajectory calculations. In the kinetics study, over the temperature range 300-450 K, we observed that rate constants were practically independent of temperature, with an almost zero activation energy, as compared to 0.0 and -0.48 kcal mol-1 experimentally reported. In this kinetics study the role of the spin-orbit effect on reactivity was analysed. In the dynamics study, different product pair-correlated dynamics properties were compared with the only experimental evidence: product energy partition, product vibrational distribution, product angular distribution and product speed distribution. We observed two mechanisms of reaction, a stripping mechanism associated with large impact parameters and forward scattering, and an indirect mechanism associated with sideways-backward scattering related with "nearly-trapped" trajectories due to the product rotation. In general, theoretical results reasonably simulate the experimental measurements when they consider some rotational and vibrational constraints as well as binning techniques to mimic a quantum-mechanical behaviour. Although the agreement is not quantitative, the present results shed light on the mechanism of this difficult polyatomic reactive system.

Theoretical study of the O(3P) + C2H6 reaction based on a new ab initio-based global potential energy surface.

A new analytical potential energy surface was developed for the first time for the nine-body O(3P) + C2H6 hydrogen abstraction reaction, named PES-2020, which was fitted to explicitly-correlated high-level electronic structure calculations. This surface simulates the topography of the reactive system, from reactants to products, OH(v,j) + C2H5. The adiabatic energy of reaction, ΔHr(0 K) = -2.33 kcal mol-1, reproduces the experimental evidence, and the barrier height, 10.70 kcal mol-1, agrees with the ab initio calculations used as input. In addition, an intermediate complex in the exit channel is observed, which is stabilized with respect to the products of the reaction. Based on PES-2020 a dynamics study was carried out, where quasi-classical trajectory calculations were performed for collision energies in the range of 7.0-60.0 kcal mol-1, which covers high collision energy regions. The reaction cross section increases with collision energy; the largest fraction of available energy is deposited as translational energy (44-66%), and the scattering distribution evolves from backward to forward with collision energy. These findings reproduce previous theoretical calculations using electronic structure calculations of lower levels. However, where these previous studies failed, viz. in rotational and vibrational OH(v,j) distributions, PES-2020 reproduces practically quantitatively the experimental evidence, i.e., cold vibration and rotation, the rotational distribution peaking at j = 1-3 depending on the collision energy. In sum, this behaviour is typical of gas-phase hydrogen abstraction reactions with direct mechanism and high reaction barrier.

Kinetics and dynamics study of the OH + C2H6 → H2O + C2H5 reaction based on an analytical global potential energy surface.

To describe the gas-phase hydrogen abstraction reaction between the hydroxyl radical and the ethane molecule, an analytical full-dimensional potential energy surface was developed within the Born-Oppenheimer approximation. This reactive process is a ten-body system with 24 degrees of freedom, which represents a theoretical challenge. The new surface, named PES-2020, presents low barrier, 3.76 kcal mol-1, high exothermicity, -16.20 kcal mol-1, and intermediate complexes in the entrance and exit channels. To test the quality and accuracy of the analytical surface several stringent tests were performed and, in general, PES-2020 reasonably simulates the theoretical information used as input, it is a continuous and smooth potential, without spurious minima, it presents great versatility and a reasonable description of this ten-body reaction. Based on this surface, an exhaustive kinetics and dynamics study was performed with a double objective: to analyze the capacity of the new surface to simulate the experimental evidence, and to help understand the mechanism of reaction and the role of the ethyl group in the reaction. In the kinetics study, three approaches were used: variational transition-state theory with multidimensional tunnelling (VTST/MT), ring polymer molecular dynamics (RPMD) and quasi-classical trajectory (QCT) results, in the temperature range 200-2000 K. There is general agreement between the three approaches and they reasonably simulate the experimental behaviour, which gives confidence to the fitness of the new surface to describe the system. In the dynamics study, QCT calculations were performed at 298 K for a direct comparison with the only experimental result reported. We found that ethyl fragment presents a noticeable internal energy (∼20%) and so cannot be considered as a spectator. The water product vibrational energy is reasonably reproduced, though when a level-by-level distribution is analyzed the agreement is only qualitative.

Role of an ethyl radical and the problem of HF(v) bimodal vibrational distribution in the F(2P) + C2H6→ HF(v) + C2H5 reaction.

A theoretical study of the dynamics of the F(2P) + C2H6 hydrogen abstraction reaction was presented using quasi-classical trajectories propagated on an ab initio fitted global potential energy surface, PES-2018. The results were compared with experimental information at a collision energy of 3.2 kcal mol-1. We found a small fraction of available energy, 13%, deposited as C2H5 internal energy, the largest fraction, 67%, being deposited as HF(v) vibration, where the HF(v,j) rotational distribution is colder when the vibrational level increases. These results reproduce the experimental evidence. In addition, the reaction cross section scarcely changes with energy, and the scattering distribution shifts from isotropic to forward when the HF(v) vibrational state increases. These last two findings await experimental confirmation. Finally, two important issues related to the title reaction were analysed: the role of an ethyl radical, and the theory/experiment controversy about the HF(v) bimodal vibrational distribution. We found that in spite of its low internal energy, the ethyl product does not act as a spectator of the reaction, and that the controversy can be explained by the net result of two opposite effects: strong couplings between vibrational modes, which are the rule and complicate dynamics analysis in polyatomic systems, and an artificial energy transfer from the ethyl radical to the HF molecule due to the classical nature of the quasi-classical trajectory calculations. As is seen, the ethyl radical actively participates in both effects.

F(2P) + C2H6 → HF + C2H5 kinetics study based on a new analytical potential energy surface.

An exhaustive kinetics study was performed for the title reaction using two theoretical approaches: variational transition-state theory and quasi-classical trajectory calculations, based on an original new analytical full-dimensional potential energy surface, named PES-2018, which has been fitted to high-level ab initio calculations. The theoretical results were compared with the available experimental data in the temperature range 189-350 K, a difficult comparison because of experimental controversies about the final rate constants (factor of about two) and on the activation energy (positive and negative values have been reported). There is agreement between the two theoretical approaches, with differences of less than 20%, and with the most recent experiments, with differences of less than 30%. Both theories gave small and positive activation energies, reasonably reproducing the most recent experiments, although they showed less dependence on temperature. To understand the theory/experiment differences, several sources of error were analysed, without discarding experimental uncertainties, such as limitations of the theoretical tools (PES and kinetics approaches), and the manner in which spin-orbit effects were included in the present non-relativistic study. Finally, H/D and 12C/13C kinetics isotope effects were reported for the first time for the title reaction, though unfortunately no experimental data are available for comparison.

QCT dynamics study of OH/OD + GeH4 reactions. The problem of water bending excitation.

Using a full-dimensional analytical potential energy surface describing the OH/OD + GeH4 hydrogen abstraction reactions (J. Espinosa-Garcia, C. Rangel and J. C. Corchado, Phys. Chem. Chem. Phys., 2016, 18, 16941), quasi-classical trajectory calculations were performed at 298 K to simulate the scarce experimental data at this temperature. This system presents wells in the entrance and exit channels, influencing product angular distribution, which is practically isotropic. Moreover, isotopic effects were not observed. It was found that the GeH3 co-product presents little internal energy (11% of the total available energy), although not negligible, and that the water product receives the major part of the available energy, mainly in the newly formed OH bond, while the initial OH/OD reactant bond acts as a spectator mode. These results reproduce the experimental evidence, the larger discrepancy being in the water bending vibrational distribution, which is broader in the experiment. Several factors were analyzed to account for this discrepancy, and it was concluded that the zero-point energy violation per mode is the main, but not the only, cause.

Rate constant calculations of the GeH4 + OH/OD → GeH3 + H2O/HOD reactions using an ab initio based full-dimensional potential energy surface.

We report an analytical full-dimensional potential energy surface for the GeH4 + OH → GeH3 + H2O reaction based on ab initio calculations. It is a practically barrierless reaction with very high exothermicity and the presence of intermediate complexes in the entrance and exit channels, reproducing the experimental evidence. Using this surface, thermal rate constants for the GeH4 + OH/OD isotopic reactions were calculated using two approaches: variational transition state theory (VTST) and quasi-classical trajectory (QCT) calculations, in the temperature range 200-1000 K, and results were compared with the only experimental data at 298 K. Both methods showed similar values over the whole temperature range, with differences less than 30%; and the experimental data was reproduced at 298 K, with negative temperature dependence below 300 K, which is associated with the presence of an intermediate complex in the entrance channel. However, while the QCT approach reproduced the experimental kinetic isotope effect, the VTST approach underestimated it. We suggest that this difference is associated with the harmonic approximation used in the treatment of vibrational frequencies.

Recrossing and Tunneling in the Kinetics Study of the OH + CH4 → H2O + CH3 Reaction.

Thermal rate constants and several kinetic isotope effects were evaluated for the OH + CH4 hydrogen abstraction reaction using two kinetics approaches, ring polymer molecular dynamics (RPMD) and variational transition state theory with multidimensional tunneling (VTST/MT), based on a refined full-dimensional analytical potential energy surface, PES-2014, in the temperature range 200-2000 K. For the OH + CH4 reaction, at low temperatures, T = 200 K, where the quantum tunneling effect is more important, RPMD overestimates the experimental rate constants due to problems associated with PES-2014 in the deep tunneling regime and to the known overestimation of this method in asymmetric reactions, while VTST/MT presents a better agreement, differences about 10%, due to compensation of several factors, inaccuracy of PES-2014, and ignoring anharmonicity. In the opposite extreme, T = 1000 K, recrossing effects play the main role, and the difference between both methods is now smaller, by a factor of 1.5. Given that RPMD results are exact in the high-temperature limit, the discrepancy is due to the approaches used in the VTST/MT method, such as ignoring the anharmonicity of the lowest vibrational frequencies along the reaction path, which leads to an incorrect location of the dividing surface between reactants and products. The analysis of several kinetic isotope effects, OH + CD4, OD + CH4, and OH + (12)CH4/(13)CH4, sheds light on these problems and confirms the previous conclusions. In general, the agreement with the available experimental data is reasonable, although discrepancies persist, and they have been analyzed as a function of the many factors affecting the theoretical calculations: limitations of the kinetics methods and of the potential energy surface, and uncertainties in the experimental measurements. Finally, in the absence of full-dimensional quantum mechanics calculations, this study represents an additional step in understanding this seven-atom hydrogen abstraction reaction.

Quasiclassical Trajectory Study on the Role of CH-Stretching Vibrational Excitation in the F((2)P) + CHD3(v(1)=0,1) Reactions.

To analyze the role of CH-stretching vibrational excitation on the reactivity and dynamics of the F((2)P) + CHD3(v1=0,1) reactions, quasiclassical trajectory calculations using a full-dimensional analytical potential energy surface at different collision energies were performed. The extra energy of the CH excitation had almost no effect on the reactivity for the DF + CHD2 channel, although it increased the reactivity for the HF + CD3 channel, with the net effect being that CH excitation barely modified overall reactivity. In addition, the DF/HF branching ratio was not far from the statistical value for the ground-state reaction, whereas CH excitation decreased this ratio. These results, intimately related to the topology of the entrance channel, agree with recent theoretical results obtained using different surfaces (although some differences even persist among them) but strongly contradict recent experiments. This controversy will doubtless guarantee more accurate experiments and theoretical calculations in the future. However, properties related to the exit channel show reasonable theoretical/experimental agreement. Thus, the extra energy of CH excitation is mainly channelled into the HF and DF products for the HF + CD3 and DF + CHD 2 channels, respectively, and the product scattering distributions are forward in both channels, where CH excitation has almost no effect on them.

A QCT study of the role of the symmetric and antisymmetric stretch mode excitations of methane in the O((3)P) + CH4 (ν(i) = 0, 1; i = 1, 3) reaction.

Quasi-classical trajectory calculations based on a full-dimensional analytical potential energy surface have been performed at different collision energies to analyze the role of symmetric (ν1 = 1) and antisymmetric (ν3 = 1) stretch modes of methane in reactivity and dynamics of the O((3)P) + CH4 (νi = 0, 1; i = 1, 3) gas-phase reactions. Both CH stretch modes increase reactivity with respect to the methane vibrational ground-state by factors between 1.5 and 3. Additionally, the ν1 = 1 mode is slightly more reactive than the ν3 = 1 mode by factors between 1.4 and 1.1 depending on the collision energy. Both stretch modes give similar pictures of OH product vibrational and angular distributions. The former finding shows inverted OH (0, 1) vibrational population, discarding mode selectivity, and the latter shows a shift of the scattering angle from backward to sideways with the vibrational excitation and therefore a change in the mechanism. For the dynamic properties analyzed, the theoretical results for the ν3 = 1 mode reproduce the experimental evidence, while those for the ν1 = 1 mode await confirmation.

Validación de la llamada telefónica como método de medida del cumplimiento terapéutico de la hipertensión arterial en Extremadura / Validation of the telephone call as a method for measuring compliance to arterial hypertension treatment in Extremadura

Introducción. El incumplimiento farmacológico supone un importante problema que afecta el éxito terapéutico de los pacientes. El objetivo principal de esta investigación consistió en validar la llamada telefónica al domicilio del paciente como método de automedición del recuento de comprimidos simple como método alternativo al patrón oro del recuento simple en consulta sanitaria. Pacientes y métodos. Estudio de investigación observacional, multicéntrico, prospectivo, longitudinal, desarrollado por 25 investigadores en diferentes centros de salud de Extremadura que incluyeron 125 pacientes diagnosticados de hipertensión arterial no controlada de los cuales finalizaron 121. La inclusión de pacientes se realizó de forma consecutiva y a medida que el investigador detectaba un hipertenso no controlado. Se efectuaron 3 visitas, que incluían visita de inclusión, visita de seguimiento a las 4 semanas y visita final a las 8 semanas. Previamente a las visitas primera y final, se realizó la llamada telefónica al paciente para recordarle la visita correspondiente y recopilar en ese mismo momento información sobre el número de comprimidos que le quedaban. Resultados. Fueron incluidos 121 pacientes. En la visita final, el test de la llamada telefónica como método de medida del cumplimiento obtuvo: sensibilidad: 100%; especificidad: 86%; exactitud global: 86,8%; VPP: 30,4%; VPN: 100%; CP+: 7,13; CP−: 0,0 e índice kappa: 0,415 (p < 0,0001). El área bajo la curva ROC fue de 0,995 (IC95%: 0,985-1). Conclusiones. Concluimos que la llamada telefónica como método de medida del cumplimiento terapéutico puede ser una buena alternativa por su casi universalidad, coste reducido y sin la necesidad de desplazamiento de los pacientes a los centros sanitarios (AU)

Introduction. Pharmacological non-compliance is a significant problem that can affect patient health. The main aim of this investigation is to validate the telephone call to the patient’ home as a self-report method of counting the amount of tablets taken by the patient, as an alternative method to a simple tablet count in the clinic (gold standard). Patients and methods. An observational, multicentre, prospective, and longitudinal study was conducted by 25 researchers in different health centres in Extremadura, and which included 125 consecutively enrolled patients with uncontrolled arterial hypertension, 121 ended the study. Three visits were made, including enrollment visit, follow-up visit at 4 weeks, and final visit at 8 weeks. A telephone call was made prior to the enrollment and final visit to remind the patients of the next visit, and to ask at the same time about the number of tablets remaining. Results. A total of 121 patients completed the study. In the final visit, the phone-call method of compliance showed: 100% sensitivity, 86% specificity, 86.8% of overall accuracy, 30.4% PPV, 100% NPV, CP+ 7.13, CP− 0.0, and a kappa index of 0.415 (P < .0001). The area under the ROC curve was 0.995 (95% CI, 0.985-1). Conclusions. It was concluded that the telephone phone call, as a therapeutic compliance method, can be a good alternative due to being almost universal, easy to use, its reduced cost, and without the need of patients to go to the medical centres (AU)

Quasiclassical trajectory study of the effect of antisymmetric stretch mode excitation on the O(³P) + CH4(ν3 = 1) → OH + CH3 reaction on an analytical potential energy surface. Comparison with experiment.

Motivated by a recent crossed-beam experiment on the title reaction reported by Pan and Liu [J. Chem. Phys. 140, 191101 (2014)], a detailed dynamics study was performed at three collision energies using quasiclassical trajectory (QCT) calculations based on a full-dimensional potential energy surface recently developed by our group (PES-2014). Although theory/experiment agreement is not yet quantitative, in general the theoretical results reproduce the experimental evidence: the vibrational branching ratio of OH(v = 1)/OH(v = 0) is ~0.8/0.2, excitation of the antisymmetric CH stretching mode in methane increases reactivity by factor 2.28-1.50, although an equivalent amount as translational energy is more efficient in promoting the reaction and, finally, product angular distribution shifts from backward in the CH4(ν = 0) ground-state to sideways when the antisymmetric CH stretching mode is excited. These results give confidence to the PES-2014 surface, depend on the quantization procedure used, are comparable with recent QCT calculations or improve previous theoretical studies using a different surface, and demonstrate the utility of the theory/experiment collaboration.

[Validation of the telephone call as a method for measuring compliance to arterial hypertension treatment in Extremadura]. / Validación de la llamada telefónica como método de medida del cumplimiento terapéutico de la hipertensión arterial en Extremadura.

INTRODUCTION: Pharmacological non-compliance is a significant problem that can affect patient health. The main aim of this investigation is to validate the telephone call to the patient' home as a self-report method of counting the amount of tablets taken by the patient, as an alternative method to a simple tablet count in the clinic (gold standard). PATIENTS AND METHODS: An observational, multicentre, prospective, and longitudinal study was conducted by 25 researchers in different health centres in Extremadura, and which included 125 consecutively enrolled patients with uncontrolled arterial hypertension, 121 ended the study. Three visits were made, including enrollment visit, follow-up visit at 4 weeks, and final visit at 8 weeks. A telephone call was made prior to the enrollment and final visit to remind the patients of the next visit, and to ask at the same time about the number of tablets remaining. RESULTS: A total of 121 patients completed the study. In the final visit, the phone-call method of compliance showed: 100% sensitivity, 86% specificity, 86.8% of overall accuracy, 30.4% PPV, 100% NPV, CP+ 7.13, CP- 0.0, and a kappa index of 0.415 (P<.0001). The area under the ROC curve was 0.995 (95% CI, 0.985-1). CONCLUSIONS: It was concluded that the telephone phone call, as a therapeutic compliance method, can be a good alternative due to being almost universal, easy to use, its reduced cost, and without the need of patients to go to the medical centres.