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Suzanne Jewell, Kate Campbell, Kulsum Jaffer
No abstract text is available yet for this article.
January 13, 2017: Journal of Family Planning and Reproductive Health Care
Jianzhong Chen, Jinan Wang, Weiliang Zhu
The hydrolysis of a β-lactam core ring caused by new Delphi metallo-β-lactamase 1 (NDM-1) with the help of two zinc cofactors induces significant resistance toward β-lactam antibiotics. Molecular dynamics (MD) simulations and the umbrella sampling method are integrated to study the conformational change mechanism of NDM-1 mediated by zinc ion binding. The statistical analyses of interaction contacts of the antibiotic ampicillin (AMP) with residues based on MD trajectories suggest that two Zn ions are essential for maintaining the binding of AMP with NDM-1...
January 12, 2017: Physical Chemistry Chemical Physics: PCCP
Joshua D Hall, Anna B O'Connell, Jeanette G Cook
Many US biomedical PhD programs receive more applications for admissions than they can accept each year, necessitating a selective admissions process. Typical selection criteria include standardized test scores, undergraduate grade point average, letters of recommendation, a resume and/or personal statement highlighting relevant research or professional experience, and feedback from interviews with training faculty. Admissions decisions are often founded on assumptions that these application components correlate with research success in graduate school, but these assumptions have not been rigorously tested...
2017: PloS One
Liane Moneta-Koehler, Abigail M Brown, Kimberly A Petrie, Brent J Evans, Roger Chalkley
Historically, admissions committees for biomedical Ph.D. programs have heavily weighed GRE scores when considering applications for admission. The predictive validity of GRE scores on graduate student success is unclear, and there have been no recent investigations specifically on the relationship between general GRE scores and graduate student success in biomedical research. Data from Vanderbilt University Medical School's biomedical umbrella program were used to test to what extent GRE scores can predict outcomes in graduate school training when controlling for other admissions information...
2017: PloS One
Kristian E Sanchack, Craig A Thomas
Autism spectrum disorder is characterized by difficulty with social communication and restricted, repetitive patterns of behavior, interest, or activities. The Diagnostic and Statistical Manual of Mental Disorders, 5th ed., created an umbrella diagnosis that includes several previously separate conditions: autistic disorder, Asperger syndrome, childhood disintegrative disorder, and pervasive developmental disorder not otherwise specified. There is insufficient evidence to recommend screening for autism spectrum disorder in children 18 to 30 months of age in whom the disorder is not suspected; however, there is a growing body of evidence that early intensive behavioral intervention based on applied behavior analysis improves cognitive ability, language, and adaptive skills...
December 15, 2016: American Family Physician
Thomas List, Rigmor Højland Jensen
Background Temporomandibular disorders (TMD) is an umbrella term for pain and dysfunction involving the masticatory muscles and the temporomandibular joints (TMJs). TMD is the most common orofacial pain condition. Its prominent features include regional pain in the face and preauricular area, limitations in jaw movement, and noise from the TMJs during jaw movements. TMD affects up to 15% of adults and 7% of adolescents. Chronic pain is the overwhelming reason that patients with TMD seek treatment. TMD can associate with impaired general health, depression, and other psychological disabilities, and may affect the quality of life of the patient...
January 1, 2017: Cephalalgia: An International Journal of Headache
Elena L Belokoneva, Sergey Yu Stefanovich, Olga V Dimitrova, Alina S Karamysheva, Anatoly S Volkov
Single crystals of two new iodide-iodates, Bi3[IO3]12·Ag4I and Tb3[IO3]12·Ag4I, are synthesized in hydrothermal systems. The anionic parts in both iodide-iodates are characterized as a complex charged framework of isolated IO3 umbrella-like groups and large Bi(Tb)-O polyhedra similar to those previously found in La3[IO3]12[IO3](Pb3O). Broad channels along the c-axis contain compensators: (Ag3I)(2+) umbrella-like groups and additional Ag(+) ions which form Ag4(4+) tetrahedral clusters augmented with I(-) halogen...
January 9, 2017: Inorganic Chemistry
Lorraine Sherr, Kathryn J Roberts, Natasha Gandhi
Institutions are not necessarily good environments for children. In the face of challenges such as HIV, Ebola, poverty, conflict and disaster the numbers have grown rather than reduced. Some countries have closed institutions down -driven by findings that cognitive developmental delay is associated with institutional care. Yet insight into abuse and violence within institutionalised settings is neglected. Maltreatment -violence and abuse -may be an issue. This systematic review series addresses violence and abuse experiences in institutionalised care, exploring firstly the frequency of abuse/violence in institutions, secondly any interventions to reduce such violence or abuse and thirdly the perpetrators of such violence or abuse...
January 9, 2017: Psychology, Health & Medicine
Patrick O'Toole, Achille Giacometti, Toby Hudson
Using aggregation-volume-bias Monte Carlo simulations along with successive umbrella sampling and histogram re-weighting, we study the phase diagram of a system of dumbbells formed by two touching spheres having variable sizes, as well as different interaction properties. The first sphere (h) interacts with all other spheres belonging to different dumbbells with a hard-sphere potential. The second sphere (s) interacts via a square-well interaction with other s spheres belonging to different dumbbells and with a hard-sphere potential with all remaining h spheres...
January 6, 2017: Soft Matter
Asaminew H Aytenfisu, Aleksandar Spasic, Alan Grossfield, Harry A Stern, David H Mathews
The backbone dihedral parameters of the Amber RNA force field were improved by fitting using multiple linear regression to potential energies determined by quantum chemistry calculations. Five backbone and four glycosidic dihedral parameters were fit simultaneously to reproduce the potential energies determined by a high-level density functional theory calculation (B97D3 functional with the AUG-CC-PVTZ basis set). Umbrella sampling was used to determine conformational free energies along the dihedral angles, and these better agree with the population of conformations observed in the protein data bank for the new parameters than for the conventional parameters...
January 3, 2017: Journal of Chemical Theory and Computation
Sundeep Mishra, Saumitra Ray, Jamshed J Dalal, J P S Sawhney, S Ramakrishnan, Tiny Nair, S S Iyengar, V K Bahl
Coronary artery disease (CAD) is one of the important causes of cardiovascular morbidity and mortality globally, giving rise to more than 7 million deaths annually. An increasing burden of CAD in India is a major cause of concern with angina being the leading manifestation. Stable coronary artery disease (SCAD) is characterised by episodes of transient central chest pain (angina pectoris), often triggered by exercise, emotion or other forms of stress, generally triggered by a reversible mismatch between myocardial oxygen demand and supply resulting in myocardial ischemia or hypoxia...
December 2016: Indian Heart Journal
Kenneth Blum, Marcelo Febo, Lyle Fried, Mona Li, Kristina Dushaj, Eric R Braverman, Thomas McLaughlin, Bruce Steinberg, Rajendra D Badgaiyan
BACKGROUND: There is need for better treatments of addictive behaviors, both substance and non-substance related, termed Reward Deficiency Syndrome (RDS). While the FDA has approved pharmaceuticals under the umbrella term Medication Assisted Treatment (MAT), these drugs are not optimal. OBJECTIVES: It is our contention that these drugs work well in the short-term by blocking dopamine function leading to psychological extinction. However, use of buprenorphine/Naloxone over a long period of time results in unwanted addiction liability, reduced emotional affect, and mood changes including suicidal ideation...
December 29, 2016: Substance Use & Misuse
Anna Kozłowska
Gothograptus? meganassa Rickards & Palmer, 2002 is assigned to a new genus Semigothograptus. New, well preserved material from the dubius/nassa Biozone (upper Homerian, Silurian) of the Bartoszyce IG-1 drill core Poland is described. This provides a new phylogenetic perspective on the evolution of post-lundgreni Event retiolitines. Semigothograptus meganassa is considered to be a descendant of Gothograptus nassa, although one of the most significant differences between these forms is the position of the nema, and narrow finite tubarium ending in an appendix in G...
December 21, 2016: Zootaxa
Joanna Kajzer-Bonk, Piotr Skórka, Piotr Nowicki, Maciej Bonk, Wiesław Król, Damian Szpiłyk, Michal Woyciechowski
The type of matrix, the landscape surrounding habitat patches, may determine the distribution and function of local populations. However, the matrix is often heterogeneous, and its various components may differentially contribute to metapopulation processes at different spatial scales, a phenomenon that has rarely been investigated. The aim of this study was to estimate the relative importance of matrix composition and spatial scale, habitat quality, and management intensity on the occurrence and density of local populations of two endangered large blue butterflies: Phengaris teleius and P...
2016: PloS One
Marije L Verhage, Carlo Schuengel, R M Pasco Fearon, Sheri Madigan, Mirjam Oosterman, Rosalinda Cassibba, Marian J Bakermans-Kranenburg, Marinus H van IJzendoorn
In this reply, we respond to the critique by Barbaro, Boutwell, Barnes, and Shackelford (2017) in regard to our recent meta-analysis of intergenerational transmission of attachment (Verhage et al., 2016). Barbaro et al. (2017) claim that the influence of shared environment on attachment decreases with age, whereas unique environmental and genetic influences increase, which they felt was disregarded in our meta-analysis. Their criticisms, we argue, are based on a misunderstanding of the core tenets of attachment theory...
January 2017: Psychological Bulletin
Mariusz Makowski, Adam Liwo, Harold Abraham Scheraga
Continuing our effort to develop the physics-based united residue (UNRES) force field, the physics-based potentials of side chain - side chain interactions corresponding to pairs composed of charged and polar, polar and polar, charged and hydrophobic, and hydrophobic and hydrophobic side chains have been determined. A total of 144 four-dimensional potentials of mean force of all possible pairs of molecules modeling these pairs were determined by umbrella-sampling molecular dynamics simulations in explicit water as functions of distance and orientation, and the analytical expressions were then fitted to the potentials of mean force...
December 21, 2016: Journal of Physical Chemistry. B
Mohammad Alwarawrah, Jeff Wereszczynski
The protein kinase Cα (PKCα) enzyme is a member of a broad family of serine/threonine kinases, which are involved in varied cellular signaling pathways. The initial step of PKCα activation involves the C2 subunit docking with the cell membrane, which is followed by interactions of the C1 domains with diacylglycerol (DAG) in the membrane. Notably, the molecular mechanisms of these interactions remain poorly understood, especially what effects, if any, DAG may have on the initial C2 docking. To further understand this process, we have performed a series of conventional molecular dynamics simulations to systematically investigate the interaction between PKCα-C2 domains and lipid bilayers with different compositions to examine the effects of POPS, PIP2, and 1-palmitoyl-2-oleoyl-sn-glycerol (POG) on domain docking...
December 20, 2016: Journal of Physical Chemistry. B
Josh V Vermaas, Emad Tajkhorshid
Synaptotagmin (Syt) is a membrane-associated protein involved in vesicle fusion through the SNARE complex that is found throughout the human body in 17 different isoforms. These isoforms have two membrane-binding C2 domains, which sense Ca(2+) and thereby promote anionic membrane binding and lead to vesicle fusion. Through molecular dynamics simulations using the highly mobile membrane mimetic acclerated bilayer model, we have investigated how small protein sequence changes in the Ca(2+)-binding loops of the C2 domains may give rise to the experimentally determined difference in binding kinetics between Syt-1 and Syt-7 isoforms...
December 20, 2016: Biochemistry
Yuko Otani, Satoshi Watanabe, Tomohiko Ohwada, Akio Kitao
In this study, the solution structures of the homooligomers of a conformationally constrained bicyclic proline-type β-amino acid were studied by means of molecular dynamics (MD) calculations in explicit methanol and water using the umbrella sampling method. The ratio of trans-amide and cis-amide was estimated by NMR and the rotational barrier of the amide of acetylated bicyclic amino acid monomer was estimated by two-dimensional (2D) exchange spectroscopy (EXSY) or line-shape analysis. A bias potential was introduced with respect to the amide torsion angle ω to enhance conformational exchange including isomerization of amide bonds by lowering the rotation energy barrier...
December 20, 2016: Journal of Physical Chemistry. B
Montaha Al Iede, Kenneth Nunn, Bronwyn Milne, Dominic A Fitzgerald
Cannabis, like the mythic shape-shifter, presents in various guises, morphing with the perspective and context of the observer. Arguments about cannabis are confused by a myriad of debates-medical, social, ethical and political-as if a single conceptual umbrella can capture the variety and granularity of marijuana-related issues. This paper responds to marijuana use as it is commonly practised by youth in Australia. It has little to say about synthetic cannabinoids, specific medicinal cannabinoids, or medicinal properties of marijuana...
November 9, 2016: Paediatric Respiratory Reviews
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