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https://www.readbyqxmd.com/read/28106256/evaluation-of-atomic-pressure-in-the-multiple-time-step-integration-algorithm
#1
Yoshimichi Andoh, Noriyuki Yoshii, Atsushi Yamada, Susumu Okazaki
In molecular dynamics (MD) calculations, reduction in calculation time per MD loop is essential. A multiple time-step (MTS) integration algorithm, the RESPA (Tuckerman and Berne, J. Chem. Phys. 1992, 97, 1990-2001), enables reductions in calculation time by decreasing the frequency of time-consuming long-range interaction calculations. However, the RESPA MTS algorithm involves uncertainties in evaluating the atomic interaction-based pressure (i.e., atomic pressure) of systems with and without holonomic constraints...
January 20, 2017: Journal of Computational Chemistry
https://www.readbyqxmd.com/read/28103848/the-crisp-colorectal-cancer-risk-prediction-tool-an-exploratory-study-using-simulated-consultations-in-australian-primary-care
#2
Jennifer G Walker, Adrian Bickerstaffe, Nadira Hewabandu, Sanjay Maddumarachchi, James G Dowty, Mark Jenkins, Marie Pirotta, Fiona M Walter, Jon D Emery
BACKGROUND: In Australia, screening for colorectal cancer (CRC) with colonoscopy is meant to be reserved for people at increased risk, however, currently there is a mismatch between individuals' risk of CRC and the type of CRC screening they receive. This paper describes the development and optimisation of a Colorectal cancer RISk Prediction tool ('CRISP') for use in primary care. The aim of the CRISP tool is to increase risk-appropriate CRC screening. METHODS: CRISP development was informed by previous experience with developing risk tools for use in primary care and a systematic review of the evidence...
January 19, 2017: BMC Medical Informatics and Decision Making
https://www.readbyqxmd.com/read/28069073/quantification-of-postural-stability-in-minimally-disabled-multiple-sclerosis-patients-by-means-of-dynamic-posturography-an-observational-study
#3
Lucia Grassi, Stefano Rossi, Valeria Studer, Gessica Vasco, Caterina Motta, Fabrizio Patanè, Enrico Castelli, Silvia Rossi, Paolo Cappa
BACKGROUND: Multiple Sclerosis (MS) is a widespread progressive neurologic disease with consequent impairments in daily activities. Disorders of balance are frequent and equilibrium tests are potentially useful to quantify disability and to verify treatment effectiveness. The fair sensitivity of the widely used not-perturbed tests to detect balance disturbances in MS patients have prompted the development of mechatronic systems capable to impose known equilibrium perturbations, in order to challenge the balance control and, consequently, to better assess the level of impairment...
January 10, 2017: Journal of Neuroengineering and Rehabilitation
https://www.readbyqxmd.com/read/28066966/updating-neuropsychological-test-system-for-the-elderly-and-modern-touch-screen-tablet-society-by-resetting-of-the-cut-off-values
#4
Takumi Kawaguchi, Mika Konishi, Akinobu Kato, Motoichiro Kato, Yohei Kooka, Kei Sawara, Ryujin Endo, Takuji Torimura, Kazuyuki Suzuki, Yasuhiro Takikawa
BACKGROUND & AIMS: Covert hepatic encephalopathy (CHE) is frequently seen in cirrhotic patients. CHE can be diagnosed by a computerized neuropsychological test system (NPT); however, NPT has not been updated about two decades in Japan. The aim of this study is to update the NPT for fitting the elderly and modern society by resetting of the cut-off values. METHODS: We enrolled 367 healthy subjects with 40 to 79 years old between 2003 and 2010. NPT consist of following 8 tests: number connection tests A and B, a figure position test, a digit symbol test, a block design test, and reaction time test A, B, and C...
January 8, 2017: Hepatology Research: the Official Journal of the Japan Society of Hepatology
https://www.readbyqxmd.com/read/28061781/exploring-the-implementation-of-an-electronic-record-into-a-maternity-unit-a-qualitative-study-using-normalisation-process-theory
#5
Arabella Scantlebury, Laura Sheard, Ian Watt, Paul Cairns, John Wright, Joy Adamson
BACKGROUND: To explore the benefits, barriers and disadvantages of implementing an electronic record system (ERS). The extent that the system has become 'normalised' into routine practice was also explored. METHODS: Qualitative semi-structured interviews were conducted with 19 members of NHS staff who represented a variety of staff groups (doctors, midwives of different grades, health care assistants) and wards within a maternity unit at a NHS teaching hospital...
January 7, 2017: BMC Medical Informatics and Decision Making
https://www.readbyqxmd.com/read/28031028/enablers-and-barriers-to-implementing-collaborative-care-for-anxiety-and-depression-a-systematic-qualitative-review
#6
REVIEW
Gritt Overbeck, Annette Sofie Davidsen, Marius Brostrøm Kousgaard
BACKGROUND: Collaborative care is an increasingly popular approach for improving quality of care for people with mental health problems through an intensified and structured collaboration between primary care providers and health professionals with specialized psychiatric expertise. Trials have shown significant positive effects for patients suffering from depression, but since collaborative care is a complex intervention, it is important to understand the factors which affect its implementation...
December 28, 2016: Implementation Science: IS
https://www.readbyqxmd.com/read/28012361/how-are-we-assessing-near-peer-teaching-in-undergraduate-health-professional-education-a-systematic-review
#7
REVIEW
Susan Irvine, Brett Williams, Lisa McKenna
BACKGROUND: Near Peer teaching (NPT) is reported as an effective pedagogical approach to student learning and performance. Studies in medicine, nursing and health sciences have relied mainly on self-reports to describe its benefits, focusing on psychomotor and cognitive aspects of learning. Despite increasing research reports on peer teaching internationally, little is known about the various domains of learning used in assessment of performance and objective learning outcomes of NPT...
December 16, 2016: Nurse Education Today
https://www.readbyqxmd.com/read/27992712/usefulness-of-allerkin-house-dust-mite-extract-for-nasal-provocation-testing
#8
Kyu-Sung Kim, Tae Young Jang, Young Hyo Kim
Objectives: We evaluated the clinical usefulness of Allerkin (Lofarma) for nasal provocation testing (NPT) in patients with rhinitis symptoms, by examining changes in nasal symptoms and acoustic parameters after exposure to house dust mite (HDM) extract. Methods: Twenty patients (16 males and 4 females, mean age: 29.6±14.6 years) were enrolled. We performed skin prick test (SPT) before and 15 and 30 minutes after intranasal challenge with Allerkin HDM extract, and we evaluated symptom changes (nasal obstruction, rhinorrhea, sneezing, and itching) using a visual analogue scale...
December 20, 2016: Clinical and Experimental Otorhinolaryngology
https://www.readbyqxmd.com/read/27981951/mechanical-properties-of-monocrystalline-and-polycrystalline-monolayer-black-phosphorus
#9
Pinqiang Cao, Jianyang Wu, Zhisen Zhang, Fulong Ning
The mechanical properties of monocrystalline and polycrystalline monolayer black phosphorus (MBP) are systematically investigated using classic molecular dynamic simulations. For monocrystalline MBP, it is found that the shear strain rate, sample dimensions, temperature, atomic vacancies and applied statistical ensemble affect the shear behaviour. The wrinkled morphology is closely connected with the direction of the in-plane shear, dimensions of the samples, and applied ensembles. Particularly, small samples subjected to loading/unloading of the shear deformation along the armchair direction demonstrate a clear mechanical hysteresis loop...
January 27, 2017: Nanotechnology
https://www.readbyqxmd.com/read/27966955/physical-absorption-of-green-house-gases-in-amines-the-influence-of-functionality-structure-and-cross-interactions
#10
Gustavo A Orozco, Véronique Lachet, Allan D Mackie
Monte Carlo simulations were performed in the isothermal-isobaric ensemble (NPT) to calculate the Henry constants of methane (CH4), nitrous oxide (N2O), and carbon dioxide (CO2) in pure H2O, amines, and alkanolamines using the classical Lorentz-Berthelot combining rules (L-B). The Henry constants of N2O and CO2 in water are highly overestimated and motivated us to propose a new set of unlike interactions. Contrarily, the Henry constant of N2O in MEA is underestimated by around 40%, and again, a new reoptimized cross unlike parameter is able to reproduce the constant to within 10%...
December 29, 2016: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/27940269/hydrogen-sulfide-alleviates-mercury-toxicity-by-sequestering-it-in-roots-or-regulating-reactive-oxygen-species-productions-in-rice-seedlings
#11
Zhen Chen, Moshun Chen, Ming Jiang
Soil mercury (Hg) contamination is a major factor that affects agricultural yield and food security. Hydrogen sulfide (H2S) plays multifunctional roles in mediating a variety of responses to abiotic stresses. The effects of exogenous H2S on rice (Oryza sativa var 'Nipponbare') growth and metabolism under mercuric chloride (HgCl2) stress were investigated in this study. Either 100 or 200 μM sodium hydrosulfide (NaHS, a donor of H2S) pretreatment improved the transcription of bZIP60, a membrane-associated transcription factor, and then enhanced the expressions of non-protein thiols (NPT) and metallothioneins (OsMT-1) to sequester Hg in roots and thus inhibit Hg transport to shoots...
December 1, 2016: Plant Physiology and Biochemistry: PPB
https://www.readbyqxmd.com/read/27931242/achieving-good-outcomes-for-asthma-living-goal-mixed-methods-feasibility-and-pilot-cluster-randomised-controlled-trial-of-a-practical-intervention-for-eliciting-setting-and-achieving-goals-for-adults-with-asthma
#12
Gaylor Hoskins, Brian Williams, Purva Abhyankar, Peter Donnan, Edward Duncan, Hilary Pinnock, Marjon van der Pol, Petra Rauchhaus, Anne Taylor, Aziz Sheikh
BACKGROUND: Despite being a core component of self-management, goal setting is rarely used in routine care. We piloted a primary care, nurse-led intervention called Achieving Good Outcomes for Asthma Living (GOAL) for adults with asthma. Patients were invited to identify and prioritise their goals in preparation for discussing and negotiating an action/coping plan with the nurse at a routine asthma review. METHODS: The 18-month mixed methods feasibility cluster pilot trial stratified and then randomised practices to deliver usual care (UC) or a goal-setting intervention (GOAL)...
December 8, 2016: Trials
https://www.readbyqxmd.com/read/27870925/quantitative-and-qualitative-analysis-of-student-tutors-as-near-peer-teachers-in-the-gross-anatomy-course
#13
J Walser, A Horneffer, W Oechsner, M Huber-Lang, S Gerhardt-Szep, A Boeckers
INTRODUCTION: Peer teaching is a well-established teaching method in medical education. During the 2012/13 winter term, the Institute of Anatomy and Cell Biology in Ulm, Germany, introduced a longitudinal didactics program ("Train the Tutor": TtT) to train student tutors as near-peer teachers (NPT) in the dissection course (DC). Twenty-three of 38 tutors participated in the programme. Our study describes the educational concept and the NPTs' activities in the dissection course. METHODS: NPTs documented their activities on a daily basis in the form of semi-structured reports...
November 18, 2016: Annals of Anatomy, Anatomischer Anzeiger: Official Organ of the Anatomische Gesellschaft
https://www.readbyqxmd.com/read/27846422/molecular-docking-and-molecular-dynamics-simulation-analyses-of-urea-with-ammoniated-and-ammoxidized-lignin
#14
Wenzhuo Li, Song Zhang, Yingying Zhao, Shuaiyu Huang, Jiangshan Zhao
Ammoniated lignin, prepared through the Mannich reaction of lignin, has more advantages as a slow-release carrier of urea molecules than ammoxidized lignin and lignin. The advantages of the ammoniated lignin include its amine groups added and its high molecular mass kept as similar as that of lignin. Three organic molecules including guaiacyl, 2-hydroxybenzylamine and 5-carbamoylpentanoic acid are monomers respectively in lignin, ammoniated lignin and ammoxidized lignin. We studied the difference between the interactions of lignin, ammoniated lignin and ammoxidized lignin with respect to urea, based on radial distribution functions (RDFs) results from molecular dynamics (MD) simulations...
January 2017: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/27822298/towards-emic-rational-design-setting-the-molecular-simulation-toolbox-for-enantiopure-molecularly-imprinted-catalysts
#15
REVIEW
Tessa Jalink, Tom Farrand, Carmelo Herdes
A critical appraisal of the current strategies for the synthesis of enantiopure drugs is presented, along with a systematic background for the computational design of stereoselective porous polymers. These materials aim to achieve the enantiomeric excess of any chiral drug, avoiding the racemic separation. Particular emphasis is given to link statistical mechanics methods to the description of each one of the experimental stages within the catalyst's synthesis, setting a framework for the fundamental study of the emerging field of molecularly imprinted catalysts...
2016: Chemistry Central Journal
https://www.readbyqxmd.com/read/27815224/minimal-hepatic-encephalopathy-in-children-with-chronic-liver-disease-prevalence-pathogenesis-and-magnetic-resonance-based-diagnosis
#16
Anshu Srivastava, Saurabh Chaturvedi, Rakesh Kumar Gupta, Rohan Malik, Amrita Mathias, Naranamangalam R Jagannathan, Sunil Jain, Chandra Mani Pandey, Surender Kumar Yachha, Ram Kishor Singh Rathore
BACKGROUND & AIMS: Data on minimal hepatic encephalopathy (MHE) in children is scarce. We aimed to study MHE in children with chronic liver disease (CLD) and to validate non-invasive objective tests which can assist in its diagnosis. METHODS: We evaluated 67 children with CLD (38 boys; age 13 [7-18] years) and 37 healthy children to determine the prevalence of MHE. We also assessed the correlation of MHE with changes in brain metabolites by magnetic resonance spectroscopy ((1)HMRS), diffusion tensor imaging (DTI) derived metrics, blood ammonia and inflammatory cytokines (interleukin-6 [IL6], tumor necrosis factor alpha [TNF-α])...
November 1, 2016: Journal of Hepatology
https://www.readbyqxmd.com/read/27810221/promoting-health-workers-ownership-of-infection-prevention-and-control-using-normalization-process-theory-as-an-interpretive-framework
#17
D J Gould, R Hale, E Waters, D Allen
BACKGROUND: All health workers should take responsibility for infection prevention and control (IPC). Recent reduction in key reported healthcare-associated infections in the UK is impressive, but the determinants of success are unknown. It is imperative to understand how IPC strategies operate as new challenges arise and threats of antimicrobial resistance increase. METHODS: The authors undertook a retrospective, independent evaluation of an action plan to enhance IPC and 'ownership' (individual accountability) for IPC introduced throughout a healthcare organization...
December 2016: Journal of Hospital Infection
https://www.readbyqxmd.com/read/27784411/interventional-drug-induced-sleep-endoscopy-a-novel-technique-to-guide-surgical-planning-for-obstructive-sleep-apnea
#18
Andrew Jacob Victores, Krista Olson, Masayoshi Takashima
STUDY OBJECTIVE: One of the challenges of surgery for obstructive sleep apnea (OSA) is identifying the correct surgical site for each patient. The objective of this study was to use drug-induced sleep endoscopy (DISE) and nasopharyngeal tube (NPT) placement to determine the effect of eliminating palatal collapse on the obstruction seen on other segments of the upper airway. METHODS: Forty-one OSA patients were enrolled in this prospective study. All patients had a polysomnogram followed by DISE...
October 20, 2016: Journal of Clinical Sleep Medicine: JCSM: Official Publication of the American Academy of Sleep Medicine
https://www.readbyqxmd.com/read/27783232/determination-of-the-effects-of-water-adsorption-on-the-sensitivity-and-detonation-performance-of-the-explosive-job-9003-by-molecular-dynamics-simulation
#19
GuiYun Hang, WenLi Yu, Tao Wang, Zhen Li
In order to determine the adsorption mechanism of water on the crystal surfaces of the explosive JOB-9003 and the effect of this adsorption on the sensitivity and detonation performance of this explosive, a model of the crystal of JOB-9003 was created in the software package Materials Studio (MS). The adsorption process was simulated, and molecular dynamics simulation was performed with the COMPASS force field in the NPT ensemble to calculate the sensitivity and detonation performance of the explosive. The results show that the maximum trigger bond length decreases whereas the interaction energy of the trigger bond and the cohesive energy density increase after adsorption, indicating that the sensitivity of JOB-9003 decreases...
November 2016: Journal of Molecular Modeling
https://www.readbyqxmd.com/read/27770240/does-the-internal-inguinal-ring-need-closure-during-laparoscopic-orchiopexy-with-prentiss-manoeuvre
#20
Sarath Kumar Narayanan, Jagadeesh N Puthenvariath, Prathap Somnath, Arun Mohanan
BACKGROUND: Undescended testis is a common problem, which is prevalent in 3 % of male infants. This study aimed to determine the effect of leaving the deep inguinal ring (DIR) without closure during laparoscopic orchiopexy (LO), with regard to post-operative hernia formation and other outcomes. METHODS: From 2012 to 2014, 63 testicular units were managed with laparoscopy for non-palpable testis (NPT). Diagnostic laparoscopy was performed for all NPTs, and when they were intra-abdominal (42 testicular units), the DIR was left open after mobilization of the testis into the scrotum medial to the inferior epigastric vessels (Prentiss manoeuvre)...
October 21, 2016: International Urology and Nephrology
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