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Magdalena Anna Mozolewska, Pawel Krupa, Bartlomiej Zaborowski, Adam Liwo, Jooyoung Lee, Keehyoung Joo, Cezary Czaplewski
Recently, we developed a new approach to protein-structure prediction, which combines template-based modeling with the physics-based coarse-grained UNited RESidue (UNRES) force field. In this approach, restrained multiplexed replica exchange molecular dynamics (MREMD) simulations with UNRES, with the C(α)-distance and virtual-bond-dihedral-angle restraints derived from knowledge-based models are carried out. In this work, we report a test of this approach in the 11th Community Wide Experiment on the Critical Assessment of Techniques for Protein Structure Prediction (CASP11), in which we used the template-based models from early-stage predictions by the LEE group CASP11 server (group 038, called 'nns'), and further improvement of the method...
October 17, 2016: Journal of Chemical Information and Modeling
Chang Liu, Joyce C Pressley
BACKGROUND: Most studies of rear-seated occupants have focused on or included pediatric occupants which may not translate to adults. This study examines passenger, driver, vehicle and crash characteristics for rear-seated adult occupants involved in side crashes. METHODS: The National Automotive Sampling System General Estimates System (NASS/GES) for calendar years 2011-2014 was used with accompanying weights to examine the occupant, vehicle and crash characteristics associated with injury in rear-seated adults (n = 395,504) involved in a side crash...
December 2016: Injury Epidemiology
Chang Liu, Yanlan Huang, Joyce C Pressley
BACKGROUND: While driving impaired is a well-recognized risk factor for motor vehicle (MV) crash, recent trends in recreational drug use and abuse may pose increased threats to occupant safety. This study examines mechanisms through which drug and/or alcohol combinations contribute to fatal MV crash. METHODS: The Fatality Analysis Reporting System (FARS) for 2008-2013 was used to examine drugs, alcohol, driver restraint use, driver violations/errors and other behaviors of drivers of passenger vehicles who were tested for both alcohol and drugs (n = 79,932)...
December 2016: Injury Epidemiology
Özgür Kasımay Çakır, Nurfitnat Ellek, Nabila Salehin, Rabia Hamamcı, Hülya Keleş, Damla Gökçeoğlu Kayalı, Dilek Akakın, Meral Yüksel, Dilek Özbeyli
INTRODUCTION: Caffeine is an adrenergic antagonist that enhances neuronal activity. Psychological stress depresses cognitive function. AIM: To investigate the effects of acute and chronic low dose caffeine on anxiety-like behavior and cognitive functions of acute or chronic psychological stressed rats. MATERIAL-METHOD: Acute or chronic caffeine (3mg/kg) was administered to male Sprague Dawley rats (200-250g, n=42) before acute (cat odor) and chronic variable psychological stress (restraint overcrowding stress, elevated plus maze, cat odor, forced swimming) induction...
October 13, 2016: Physiology & Behavior
Morgan C Shields, Meredith B Rosenthal
OBJECTIVE: Little is known about the quality of inpatient psychiatric care. This study examined associations between performance on seven measures of inpatient psychiatric quality and hospital ownership. METHODS: The study design was a cross-sectional analysis of The Joint Commission's 2014 inpatient psychiatric hospital quality measures. The measures evaluate admission screening for violence risk, substance use, psychological trauma history, and patient strengths; use of seclusion and restraint; the practice of discharging patients on multiple antipsychotics; providing appropriate justification when patients are discharged on multiple antipsychotics; creation of continuing care plans; and transmission of care plans to the next level of care...
October 17, 2016: Psychiatric Services: a Journal of the American Psychiatric Association
Matteo Lippi Bruni, Irene Mammi, Cristina Ugolini
Overcrowding in emergency departments generates potential inefficiencies. Using regional administrative data, we investigate the impact that an increase in the accessibility of primary care has on emergency visits in Italy. We consider two measures of avoidable emergency visits recorded at list level for each General Practitioner. We test whether extending practices' opening hours to up to 12 hours/day reduces the inappropriate utilization of emergency services. Since subscribing to the extension program is voluntary, we account for the potential endogeneity of participation in a count model for emergency admissions in two ways: first, we use a two-stage residual inclusion approach...
October 8, 2016: Journal of Health Economics
Jin Li, Han-Xia Li, Xiao-Jing Shou, Xin-Jie Xu, Tian-Jia Song, Song-Ping Han, Rong Zhang, Ji-Sheng Han
Oxytocin (OXT) and vasopressin (AVP) are considered to be related to mammalian social behavior and the regulation of stress responses. The present study investigated the effects of chronic homotypic restraint stress (CHRS) on social behaviors and anxiety, as well as its repercussions on OXT- and AVP-positive neurons in the paraventricular nucleus (PVN) and supraoptic nucleus (SON) nuclei in rat. Male Sprague-Dawley rats receiving CHRS were exposed to repeated restraint stress of 30min per day for 10days. Changes in social approach behaviors were evaluated with the three-chambered social approach task...
September 30, 2016: Neuropeptides
Leigh C Brosof, Cheri A Levinson
Binge eating is related to perfectionism and restrained eating. However, the mechanisms underlying these relationships are not well understood. It is possible that social anxiety, specifically social appearance anxiety (i.e., the fear of overall appearance evaluation), influences the relationship between binge eating, perfectionism, and dietary restraint. In the current study (N = 300 women), we tested the relationship between dietary restraint, social appearance anxiety, concern over mistakes (a component of perfectionism), and binge eating in prospective data (three time points: at baseline, at two month, and at six month follow up)...
October 11, 2016: Appetite
Ines G Alamo, Kolenkode B Kannan, Harry Ramos, Tyler J Loftus, Philip A Efron, Alicia M Mohr
BACKGROUND: Propranolol has been shown previously to restore bone marrow function and improve anemia after lung contusion/hemorrhagic shock. We hypothesized that daily clonidine administration would inhibit central sympathetic outflow and restore bone marrow function in our rodent model of lung contusion/hemorrhagic shock with chronic stress. METHODS: Male Sprague-Dawley rats underwent 6 days of restraint stress after lung contusion/hemorrhagic shock during which the animals received clonidine (75 μg/kg) after the restraint stress...
October 11, 2016: Surgery
Mostafa Araghi, Saeed Azizi, Nasser Vesal, Bahram Dalir-Naghade
The sedative effects of diazepam, midazolam, and xylazine after intranasal administration were evaluated in 72 (36 male and 36 female) juvenile healthy ostriches ( Struthio camelus ), weighing 50-61 kg and aged 4-5 months. The birds were randomly divided into 3 groups (n = 24), then each group was further subdivided to 4 subgroups (n = 6). For each drug, 4 different doses were chosen and the total calculated dose was equally administered into either naris of the individual bird. The appropriate dose of each drug to produce standing chemical restraint or sternal recumbency was evaluated based on the onset time, the duration of maximum effect, and the duration of sedation...
September 2016: Journal of Avian Medicine and Surgery
Nan Gao, Tao Liang, Yuan Yuan, Xiuchan Xiao, Yihuan Zhao, Yanzhi Guo, Menglong Li, Xuemei Pu
G-protein-coupled receptors (GPCRs) are important drug targets and generally activated by ligands. However, some experiments found that GPCRs also give rise to constitutive activity through some mutations (viz., CAM), which are usually associated with different kinds of diseases. However, the mechanisms of CAMs and their roles in interactions with drug-ligands are unclear in experiments. Herein, we used microsecond molecular dynamics simulations to study the effect of one important F282L mutation on β2AR in order to address the questions above...
October 13, 2016: Physical Chemistry Chemical Physics: PCCP
Qin Wang, Simone Sciabola, Gabriela Barreiro, Xinjun Hou, Guoyun Bai, Michael J Shapiro, Frank E Koehn, Anabella Villalobos, Matthew P Jacobson
Macrocycles pose challenges for computer-aided drug design due to their conformational complexity. One fundamental challenge is identifying all low-energy conformations of the macrocyclic ring, which is important for modeling target binding, passive membrane permeation, and other conformation-dependent properties. Macrocyclic polyketides are medically and biologically important natural products characterized by structural and functional diversity. Advances in synthetic biology and semi-synthetic methods may enable creation of an even more diverse set of non-natural product polyketides for drug discovery and other applications...
October 12, 2016: Journal of Chemical Information and Modeling
Sue M McDonnell
Despite the suboptimal aspects of domestic breeding conditions compared with the natural conditions under which their reproductive behavior evolved, most domestic stallions can adapt to management and breeding programs. Most respond adequately or quickly learn to safely abide the restraint and direction of a human handler, and can adapt to changes in methods of breeding for semen collection. If not, the problems can range from inadequate or variable sexual interest and response to overenthusiastic or aggressive response beyond the ability of the handlers to safely direct and control...
October 8, 2016: Veterinary Clinics of North America. Equine Practice
Geneviève Painchaud Guérard, Simone Lemieux, Éric Doucet, Sonia Pomerleau, Véronique Provencher
Nutrition claims may help people to adopt healthier eating habits, but little is known about the potential cognitive effects of such claims on appetite sensations. The main purpose of this study was to evaluate the impact of nutrition claims and individual factors on perceived appetite sensations. According to a three ("healthy" versus "diet" (i.e., satiating) versus "hedonic") by two (restrained or not restrained) by two (normal-weight or overweight/obese) by two (men versus women) factorial design, 164 males and 188 females aged 18-65 were invited to taste an oatmeal-raisin snack in a blinded and ad libitum context...
2016: Journal of Obesity
Hideaki Kato, Minoru Tsuji, Kazuya Miyagawa, Kotaro Takeda, Hiroshi Takeda
The present study was designed to ascertain the effects of repeated exposure to stress and the acute administration of corticosterone (1, 3, 10 mg/kg, intraperitoneally (i.p.)) on the ethanol withdrawal-induced impairment of novel object recognition in mice. Mice were chronically treated with 3% ethanol for 7 d, with or without exposure to restraint stress for 1 h/d. A significant decrease in cognitive function was observed in the ethanol plus no stress group at 48 h after the discontinuation of ethanol treatment...
2016: Biological & Pharmaceutical Bulletin
Uku Vainik, Kenn Konstabel, Evelin Lätt, Jarek Mäestu, Priit Purge, Jaak Jürimäe
Subjective energy intake (sEI) is often misreported, providing unreliable estimates of energy consumed. Therefore, relating sEI data to health outcomes is difficult. Recently, Börnhorst et al. compared various methods to correct sEI-based energy intake estimates. They criticised approaches that categorise participants as under-reporters, plausible reporters and over-reporters based on the sEI:total energy expenditure (TEE) ratio, and thereafter use these categories as statistical covariates or exclusion criteria...
October 11, 2016: British Journal of Nutrition
Feng-Rong An, Ling Zhang, Qing-E Zhang, Gabor S Ungvari, Chee H Ng, Helen F K Chiu, Ping-Ping Wu, Xin Jin, Lu Li, Grace K I Lok, Yu-Tao Xiang
Little is known about the pattern of electroconvulsive therapy (ECT) use in the clinical population in China. This study examined the percentage of ECT use and its association with clinical characteristics and quality of life (QOL) in a psychiatric center in China that caters for a population of 20 million. A total sample of 1364 inpatients was consecutively recruited for the study. Demographic and clinical data including the use of ECT were collected. Psychopathology, activity of daily living and QOL were measured using standardized instruments...
September 28, 2016: Psychiatry Research
Camila Cohen Kaleka, Leandro Jun Aihara, Anderson Rodrigues, Sebastião Ferreira de Medeiros, Victor Marques de Oliveira, Ricardo de Paula Leite Cury
PURPOSE: To detail the anatomy of the medial patella stabilizers, medial patellotibial (MPTL), and medial patellomeniscal ligaments (MPML), focusing on the points of origin and insertion, length, thickness, width, and fibres orientation to study the frequency of anatomical variations and the anatomy of these ligaments, thereby improving surgical techniques. METHODS: Thirty dissected knees were analysed. A digital caliper was used to measure the length, thickness, and width, as well as the mid-point of the ligaments insertion and the distance from the MPTL insertion to the articular surface of the tibia...
October 8, 2016: Knee Surgery, Sports Traumatology, Arthroscopy: Official Journal of the ESSKA
Gayaprasad Upadhyay, Sarvesh Khoshla, Ramoji Kosuru, Sanjay Singh
OBJECTIVE: The current study was designed to explore anxiolytic, antidepressant, and antistress actions of Cinnamomum tamala (CT) leaves (aqueous extract) in rats. MATERIALS AND METHODS: Behavioral procedures of anxiety, depression, and stress were assessed in rats. CT (100, 200, and 400 mg/kg) was given once a daily for 7 days via oral route and the efficacy was matched by those elicited by lorazepam (1 mg/kg, p.o.), imipramine (10 mg/kg, p.o.), and Withania somnifera (100 mg/kg, p...
September 2016: Indian Journal of Pharmacology
Jiuyang Liu, Jia Gao, Fudong Li, Rongsheng Ma, Qingtao Wei, Aidong Wang, Jihui Wu, Ke Ruan
BACKGROUND: The delineation of intrinsically weak interactions between novel targets and fragment screening hits has long limited the pace of hit-to-lead evolution. Rho guanine-nucleotide dissociation inhibitor 2 (RhoGDI2) is a novel target that lacks any chemical probes for the treatment of tumor metastasis. METHODS: Protein-observed and ligand-observed NMR spectroscopy was used to characterize the weak interactions between RhoGDI2 and fragment screening hits. RESULTS: We identified three hits of RhoGDI2 using streamlined NMR fragment-based screening...
October 6, 2016: Biochimica et Biophysica Acta
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