We survey the use of Monte Carlo method within Materials Studio application, which integrates a large number modules for molecular simulation. Several these work by generating configurations system at random, can then be used to calculate averages interest – instance, interaction energies contacting pairs molecules (Blends module) and properties flexible polymer chain (Conformers). A different technique is sample an appropriate physical distribution (which in practice that canonical...

The ability to automatically extend and improve molecular force fields accurately describe an ever wider range of compounds is a key enabler for the application modelling chemicals materials in industry. In this work we have developed set tools process structural data available well-known databases, find deficiencies field, where necessary, fit force- field parameters on-the-fly calculated quantum based on Density Functional Theory, supplemented by experimental data. protocols been applied...

To assess the long term effects of two different modes disease management (comprehensive self and routine monitoring) on quality life (primary objective), frequency patients' exacerbations, efficacy (secondary objectives) in patients with chronic obstructive pulmonary (COPD) general practice.24 month, multicentre, investigator blinded, three arm, pragmatic, randomised controlled trial.15 practices eastern part Netherlands.Patients COPD confirmed by spirometry treated practice. Patients very...

In this study we explore a systematic procedure to coarsen microscopic model towards mesoscopic model. The is applied system of chains ten beads, representing low molecular weight polymer melt. Our method consists defining coarse-grained sites in the system, and calculating their spatial distribution on pair level. effective interaction between then obtained by bringing consistence with density. We investigate both dynamic stochastic for step. so used dynamics simulation pressure system....

In this study we present the coarse-graining of one polymer chain in a melt to single dimer. By using projector operator formalism derive equation motions for The different forces that occur motion are calculated from molecular dynamics simulations microscopic model, constraint fix dimer configuration. mean force serves as conserved part interaction, whereas time correlation fluctuation leads nonconserved interactions: dissipative and fluctuating forces. Using configurational dependent...

Various indices are used to express the bronchodilating response. It is unclear, however, which index most informative. The aim of this study was compare six expressions response and examine: 1) independence prebronchodilator forced expiratory volume in one second (FEV1); 2) reproducibility Bronchodilating responses (increases FEV1 60 min after salbutamol 400 micrograms ipratropium bromide 80 micrograms) on test occasions, during two years, 183 patients (72 asthma, 111 chronic obstructive...

Background Many patients with chronic obstructive pulmonary disease (COPD) suffer from exacerbations, a worsening of their respiratory symptoms that warrants medical treatment. Exacerbations are often poorly recognized or managed by patients, leading to increased burden and health care costs. Objective This study aimed examine the effects smart mobile (mHealth) tool supports COPD in self-management exacerbations providing predictions early exacerbation onset timely treatment advice without...

Abstract Aim: To assess the impact of a person-centred culturally sensitive approach in primary care on recognition and discussion mental distress refugee youth. Background: Refugee minors are at risk for health problems. Timely treatment prevent deterioration. Primary is first point contact where these problems could be discussed. However, staff struggle to discuss with refugees. Guided by needs refugees professionals we developed implemented Empowerment intervention, consisting training,...

The irreversible polymerization of a monomer liquid has been studied by molecular-dynamics simulation in two and three dimensions. growth process is under good solvent conditions the dilute regime up to semidilute concentrated regimes. In we observe reaction limitation due trapping growing centers, which more pronounced lower dimension. At higher concentrations presence other chains decreases mobility rate. Conformational properties are scaling analysis end-to-end gyration radii. A crossover...

We present a multiscale modelling approach to the mechanics of human hair fibres. On microscale, coiled coil filament proteins was mechanically unfolded in molecular–dynamics simulation. The force at unfolding found be ca. 1 nN, which we estimated an order magnitude above reversible force. Using concept folded/unfolded states, developed statistical mechanical model, predicts linear decrease yield stress with temperature. This confirmed experimentally by stretching fibres into region elevated...

In family practice, chronic obstructive pulmonary disease (COPD) is usually not diagnosed until clinically apparent and of moderately advanced severity.To analyse the diagnostic process from early development onwards to assess current state underpresentation underdiagnosis COPD asthma in primary care Netherlands.The population-based study sample consisted formerly undiagnosed subjects (n = 532) practice. Family physicians' (FPs) respiratory diagnoses (as recorded over 10 years their patient...

We investigate the modeling of a polymer melt on large length scale by averaging out fast fluctuating degrees freedom in microscopic model. determine pair interactions coarse-grained system that give best representation fine-grained variational sense. Starting from Gibbs-Bogoliubov inequality we derive correction to trial potential minimizes free energy system. By applying this repeatedly, are optimal sense obtained self-consistently. To calculate mean force system, consult replica approach....

We present an efficient, systematic, and universal method to estimate the interaction parameters used in mesoscale simulation methods such as dissipative particle dynamics self-consistent field from molecular cluster calculations. The is based on a generalized Flory-Huggins model which molecules, or fragments thereof, are contact with their van der Waals surface. sample density of states clusters space spanned by coarse-grained degrees freedom. From here, we calculate sum over free energy at...

Airway hyperresponsiveness (AHR) is a characteristic feature of asthma, but it unclear whether asymptomatic AHR associated with higher risk asthma. The present study assessed there an association between in adolescence and asthma adulthood. allergy development was also investigated. A follow-up general population cohort adolescents performed 14 yrs after baseline. Respiratory status at baseline 1989 2003–2004 by respiratory symptoms questionnaire, spirometry histamine challenge. Allergy...

Establishing a link between atomistic processes and battery cell behavior is major challenge for lithium ion batteries. Focusing on liquid electrolytes, we describe parameter-free molecular dynamics predictions of their mass charge transport properties. The simulations agree quantitatively with experiments across the full range relevant concentrations different electrolyte compositions. We introduce simple analytic form to Our results are used in an extended Newman electrochemical model,...

Aim: The evidence on the acute effects of smoking biomarkers is limited. Our aim was to study effect disease-related biomarkers. Methods: serum high sensitivity CRP (hs-CRP) and plasma fibrinogen its association with disease severity studied by challenging 31 chronic obstructive pulmonary patients cigarette repeatedly measuring these before after smoking. Results: Fibrinogen hs-CRP increased directly 9.4 mg/dl (95% CI: 4.2–14.5) 0.13 mg/l 0.03–0.23), respectively. levels remained elevated 35...

Current tools for recording chronic obstructive pulmonary disease (COPD) exacerbations are limited and often lack validity testing. We assessed the of an automated telephonic exacerbation assessment system (TEXAS) compared its outcomes with existing tools. Over 12 months, 86 COPD patients (22.1% females; mean age 66.5 yrs; post-bronchodilator forced expiratory volume in 1 s 53.4% predicted) were called once every 2 weeks by TEXAS to record changes respiratory symptoms, unscheduled healthcare...

Chronic obstructive pulmonary disease (COPD) is an insidiously starting disease. Early detection has high priority because of the possibility early implementation smoking cessation interventions. An evidence based model for case finding COPD not yet available.To describe development COPD, and to assess predictive value signs (respiratory symptoms, lung function below normal range, reversibility).In a prospective study, in general practice, formerly undiagnosed subjects (n = 464) were...

We calculate the free energy of solvation for two binary mixtures: hexane/nitrobenzene and carbon disulfide/acetone, examples regular azeotropic mixtures, respectively. Using coupling parameter approach thermodynamic integration, we obtain Henry's Raoult's laws at opposite ends composition range, with coefficients that compare reasonably experiment. For mixture, solution theory. The data can be described by a single Flory-Huggins interaction parameter, close to theoretical value critical...

Abstract Introduction: Training can improve healthcare providers’ cultural competence and increase their awareness of bias discrimination in medical decision-making. Cultural competences training is lacking the education dieticians Netherlands. The aim this study was to describe pilot-implementation a for preliminary evaluation training. Methods: A developed based on Seeleman’s framework previously held interviews with migrants, dieticians, experts. consisted mixture didactic experiential...