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https://www.readbyqxmd.com/read/28817726/evaluation-of-peptide-designing-strategy-against-subunit-reassociation-in-mucin-1-a-steered-molecular-dynamics-approach
#1
J Lesitha Jeeva Kumari, R Jesu Jaya Sudan, C Sudandiradoss
Subunit reassociation in mucin 1, a breast cancer tumor marker, is reported as one of the critical factors for its cytoplasmic activation. Inhibition of its heterodimeric association would therefore result in loss of its function and alter disease progression. The present study aimed at evaluating peptide inhibitor designing strategies that may serve as antagonist against this receptor-ligand alliance. Several peptides and their derivatives were designed based on native residues, subunit interface, hydrogen bonding and secondary structure...
2017: PloS One
https://www.readbyqxmd.com/read/28817676/psychological-determinants-of-physical-activity-across-the-life-course-a-determinants-of-diet-and-physical-activity-dedipac-umbrella-systematic-literature-review
#2
Cristina Cortis, Anna Puggina, Caterina Pesce, Katina Aleksovska, Christoph Buck, Con Burns, Greet Cardon, Angela Carlin, Chantal Simon, Donatella Ciarapica, Giancarlo Condello, Tara Coppinger, Sara D'Haese, Marieke De Craemer, Andrea Di Blasio, Sylvia Hansen, Licia Iacoviello, Johann Issartel, Pascal Izzicupo, Lina Jaeschke, Martina Kanning, Aileen Kennedy, Fiona Chun Man Ling, Agnes Luzak, Giorgio Napolitano, Julie-Anne Nazare, Grainne O'Donoghue, Camille Perchoux, Tobias Pischon, Angela Polito, Alessandra Sannella, Holger Schulz, Rhoda Sohun, Astrid Steinbrecher, Wolfgang Schlicht, Walter Ricciardi, Loriana Castellani, Ciaran MacDonncha, Laura Capranica, Stefania Boccia
Low levels of physical activity (PA) are reported to contribute to the occurrence of non-communicable diseases over the life course. Although psychological factors have been identified as an important category concerning PA behavior, knowledge on psychological determinants of PA is still inconclusive. Therefore, the aim of this umbrella systematic literature review (SLR) was to summarize and synthesize the scientific evidence on psychological determinants of PA behavior across the life course. A systematic online search was conducted on MEDLINE, ISI Web of Science, Scopus, and SPORTDiscus databases...
2017: PloS One
https://www.readbyqxmd.com/read/28816621/use-disuse-paradigms-are-ubiquitous-concepts-in-characterizing-the-process-of-inheritance
#3
Sophie Juliane Veigl
In recent years, a Lamarckian theme has found its way back into academic discourse on evolution and inheritance. Especially the emerging field of transgenerational small RNAs has provided at least a proof of concept for the inheritance of acquired traits. Yet it remains unclear whether the Lamarckian concept of inheritance will in fact have its rennaisance or whether it will remain the rallying cry for the outlaws, heretics and enfants terribles of molecular biology. As unclear as the future of Lamarckian theory is its content and reference...
August 17, 2017: RNA Biology
https://www.readbyqxmd.com/read/28816453/modeling-of-oligosaccharides-within-glycoproteins-from-free-energy-landscapes
#4
Aysegül Turupcu, Chris Oostenbrink
In spite of the abundance of glycoproteins in biological processes, relatively little three-dimensional structural data is available for glycan structures. Here, we study the structure and flexibility of the vast majority of mammalian oligosaccharides appearing in N- and O- glycosylated proteins using a bottom up approach. We report the conformational free-energy landscapes of all relevant glycosidic linkages as obtained from local elevation simulations and subsequent umbrella sampling. To the best of our knowledge, this represents the first complete conformational library for the construction of N- and O-glycan structures...
August 17, 2017: Journal of Chemical Information and Modeling
https://www.readbyqxmd.com/read/28812325/ambiguity-in-a-masculine-world-being-a-brca1-2-mutation-carrier-and-a-man-with-prostate-cancer
#5
C Moynihan, E K Bancroft, A Mitra, A Ardern-Jones, E Castro, E C Page, R A Eeles
BACKGROUND: Increased risk of prostate cancer(PCa) is observed in men with BRCA1/BRCA2 mutations. Sex and gender are key determinants of health and disease although unequal care exists between the sexes. Stereotypical male attitudes are shown to lead to poor health outcomes. METHODS: Men with BRCA1/2 mutations and diagnosed with PCa were identified and invited to participate in a qualitative interview study. Data were analysed using a Framework approach. 'Masculinity theory' was used to report the impact of having both a BRCA1/2 mutation and PCa...
August 15, 2017: Psycho-oncology
https://www.readbyqxmd.com/read/28810758/molecular-conformation-of-linear-alkane-molecules-from-gas-phase-to-bulk-water-through-the-interface
#6
Ezequiel L Murina, Roberto Fernández-Prini, Claudio Pastorino
We studied the behavior of long chain alkanes (LCAs) as they were transferred from gas to bulk water, through the liquid-vapor interface. These systems were studied using umbrella sampling molecular dynamics simulation and we have calculated properties like free energy profiles, molecular orientation, and radius of gyration of the LCA molecules. The results show changes in conformation of the solutes along the path. LCAs adopt pronounced molecular orientations and the larger ones extend appreciably when partially immersed in the interface...
August 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28805250/peer-review-the-future-is-here
#7
Maria Papatriantafyllou
Several divergent standpoints are hosted under the umbrella of Peer Review. Authors, who wish to see the results of scrupulous work published, in the anticipation of career promotion or secure funding. Editors, who are under pressure to identify sound and novel research. Reviewers, who try to fit a thoughtful and time-consuming process within busy schedules, often receiving no credit for it. And Publishers competing in a transforming landscape of fast and abundant science publishing. This article is protected by copyright...
August 14, 2017: FEBS Letters
https://www.readbyqxmd.com/read/28805224/molecular-dynamics-based-strength-estimates-of-beta-solenoid-proteins
#8
Amanda Parker, Krishnakumar Ravikumar, Daniel Cox
The use of beta solenoid proteins as functionalizable, nanoscale, self-assembling molecular building blocks may have many applications, including templating the growth of wires or higher-dimensional structures. By understanding their mechanical strengths, we can efficiently design the proteins for specific functions. We present a study of the mechanical properties of seven beta solenoid proteins using GROMACS molecular dynamics software to produce force/torque-displacement data, implement umbrella sampling of bending/twisting trajectories, produce Potentials of Mean Force (PMFs), extract effective spring constants, and calculate rigidities for two bending and two twisting directions for each protein...
August 14, 2017: Soft Matter
https://www.readbyqxmd.com/read/28803714/building-capacity-for-active-surveillance-of-vaccine-adverse-events-in-the-americas-a-hospital-based-multi-country-network
#9
Pamela Bravo-Alcántara, Silvia Pérez-Vilar, Helvert Felipe Molina-León, Miriam Sturkenboom, Steven Black, Patrick L F Zuber, Christine Maure, Jose Luis Castro
New vaccines designed to prevent diseases endemic in low and middle-income countries are being introduced without prior utilization in countries with robust vaccine pharmacovigilance systems. Our aim was to build capacity for active surveillance of vaccine adverse events in the Americas. We describe the implementation of a proof-of-concept study for the feasibility of an international collaborative hospital-based active surveillance system for vaccine safety. The study was developed and implemented in 15 sentinel sites located in seven countries of the region of the Americas, under the umbrella of the World Health Organization (WHO) Global Vaccine Safety Initiative...
August 10, 2017: Vaccine
https://www.readbyqxmd.com/read/28799358/effect-of-inter-species-selective-interactions-on-the-thermodynamics-and-nucleation-free-energy-barriers-of-a-tessellating-polyhedral-compound
#10
Fernando A Escobedo
The phase behavior and the homogeneous nucleation of an equimolar mixture of octahedra and cuboctahedra are studied using thermodynamic integration, Gibbs-Duhem integration, and umbrella sampling simulations. The components of this mixture are modeled as polybead objects of equal edge lengths so that they can assemble into a space-filling compound with the CsCl crystal structure. Taking as reference the hard-core system where the compound crystal does not spontaneously nucleate, we quantified the effect of inter-species selective interactions on facilitating the disorder-to-order transition...
December 7, 2016: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28797162/nanoparticles-of-various-degrees-of-hydrophobicity-interacting-with-lipid-membranes
#11
Chan-Fei Su, Holger Merlitz, Hauke Rabbel, Jens-Uwe Sommer
Using coarse-grained molecular dynamics simulations, we study the passive translocation of nanoparticles with a size of about 1 nm and with tunable degrees of hydrophobicity through lipid bilayer membranes. We observe a window of translocation with a sharp maximum for nanoparticles having a hydrophobicity in between hydrophilic and hydrophobic. Passive translocation can be identified as diffusive motion of individual particles in a free energy landscape. By combining direct sampling with umbrella-sampling techniques we calculate the free energy landscape for nanoparticles covering a wide range of hydrophobicities...
August 16, 2017: Journal of Physical Chemistry Letters
https://www.readbyqxmd.com/read/28795401/critical-review-of-umbrella-basket-and-platform-designs-for-oncology-clinical-trials
#12
REVIEW
Richard Simon
The successful development of new drugs with a companion diagnostic based on genomic alteration of an oncogene has led to re-thinking of all phases on clinical development of cancer drugs. We critically review some of the new clinical trial designs for biomarker based cancer drug development. We try to clarify the objectives of the new designs and examine completed trials using these designs to evaluate what has been learned about these designs. This article is protected by copyright. All rights reserved.
August 10, 2017: Clinical Pharmacology and Therapeutics
https://www.readbyqxmd.com/read/28790103/serum-uric-acid-levels-and-multiple-health-outcomes-umbrella-review-of-evidence-from-observational-studies-randomised-controlled-trials-and-mendelian-randomisation-studies
#13
(no author information available yet)
No abstract text is available yet for this article.
August 8, 2017: BMJ: British Medical Journal
https://www.readbyqxmd.com/read/28781935/procedures-in-child-deaths-in-the-netherlands-a-comparison-with-child-death-review
#14
Sandra Gijzen, Jessica Petter, Monique P L'Hoir, Magda M Boere-Boonekamp, Ariana Need
AIM: Child Death Review (CDR) is a method in which every child death is systematically and multidisciplinary examined to (1) improve death statistics, (2) identify factors that give direction for prevention, (3) translate the results into possible interventions, and (4) support families. The aim of this study was to determine to what extent procedures of organizations involved in the (health) care for children in The Netherlands cover these four objectives of CDR. SUBJECT AND METHODS: Organizations in the Eastern part of The Netherlands and Dutch umbrella organizations involved in child (health) care were asked to provide their protocols, guidelines or other working agreements that describe their activities and responsibilities in case of a child's death...
2017: Journal of Public Health
https://www.readbyqxmd.com/read/28774449/imaging-of-juvenile-idiopathic-arthritis
#15
REVIEW
Dimitriou Christos, Boitsios Grammatina, Phu-Quoc Lê, Laurence Goffin, Badot Valérie, Paolo Simoni
Juvenile idiopathic arthritis is an umbrella term covering several distinct categories that share common features. The European League Against Rheumatism and the Pediatric Rheumatology European Society have published a consensus article with recommendations to guide radiologists and clinicians in choosing the best imaging technique for each particular clinical setting. A reproducible, accurate, validated, and long-established scoring system to use in everyday practice for monitoring and predicting long-term response to therapy is still to be developed on MR imaging for each joint...
September 2017: Radiologic Clinics of North America
https://www.readbyqxmd.com/read/28770598/expanding-hiv-testing-and-linkage-to-care-in-southwestern-uganda-with-community-health-extension-workers
#16
REVIEW
Stephen Asiimwe, Jennifer M Ross, Anthony Arinaitwe, Obed Tumusiime, Bosco Turyamureeba, D Allen Roberts, Gabrielle O'Malley, Ruanne V Barnabas
INTRODUCTION: Achieving the UNAIDS goals of 90-90-90 will require more than doubling the number of people accessing HIV care in Uganda. Community-based programmes for entry into HIV care are effective strategies to expand access to HIV care, but few programmes have been evaluated with a particular focus on scale-up. METHODS: Integrated Community Based Initiatives, a Uganda-based non-governmental organization, designed and implemented a programme of community-based HIV counselling and testing and facilitated linkage to care utilizing community health extension workers (CHEWs) in rural Sheema District, Uganda...
July 21, 2017: Journal of the International AIDS Society
https://www.readbyqxmd.com/read/28768365/importance-of-preoperative-diagnosis-for-management-of-patients-with-suspected-retroperitoneal-sarcoma
#17
REVIEW
David E Gyorki, Peter F M Choong, John Slavin, Michael A Henderson
Soft tissue sarcoma is an umbrella term which encompasses over 60 histological tumour types. Approximately 15% of soft tissue sarcomas arise in the retroperitoneum. This complex group of tumours poses unique management challenges due to their often large size, histological heterogeneity and complexity of anatomical relationships. This review discusses the management of retroperitoneal tumours including the need for preoperative diagnosis, the evidence for neoadjuvant radiotherapy, the role of multivisceral resection and the importance of a multidisciplinary team approach...
August 2, 2017: ANZ Journal of Surgery
https://www.readbyqxmd.com/read/28768101/dependence-of-binding-free-energies-between-rna-nucleobases-and-protein-side-chains-on-local-dielectric-properties
#18
Anita de Ruiter, Anton A Polyansky, Bojan Zagrovic
In order to fully understand the microscopic origins of binding specificity between nucleic acids and proteins, it is imperative to study the dependence of the binding preferences between nucleobases and protein side chains on the properties of the environment. Here, we employ molecular dynamics simulations and umbrella sampling to derive the potentials of mean force and the associated absolute binding free energies between the four standard RNA nucleobases and the side chains of aspartic acid and tryptophan in water/methanol mixtures exhibiting a wide range of dielectric constants...
August 16, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28766822/quantum-chemical-analyses-of-bh4-and-bh3oh-hydride-transfers-to-co2-in-aqueous-solution-with-potentials-of-mean-force
#19
Mitchell C Groenenboom, John Andrew Keith
Biomimetic hydride transfer catalysts are a promising route to efficiently convert CO2 into more useful products, but a lack of understanding about their atomic scale reaction mechanisms slows their development. To this end, we report a computational quantum chemistry study of how aqueous solvation influences CO2 reduction reactions facilitated by sodium borohydride (NaBH4) and a partially oxidized derivative (NaBH3OH). This work compares 0 K reaction barriers from nudged elastic band calculations to free energy barriers obtained at 300 K using potentials of mean force from umbrella sampling simulations...
August 2, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28759701/pharmacological-interventions-for-preventing-dry-mouth-and-salivary-gland-dysfunction-following-radiotherapy
#20
REVIEW
Philip Riley, Anne-Marie Glenny, Fang Hua, Helen V Worthington
BACKGROUND: Salivary gland dysfunction is an 'umbrella' term for the presence of either xerostomia (subjective sensation of dryness), or salivary gland hypofunction (reduction in saliva production). It is a predictable side effect of radiotherapy to the head and neck region, and is associated with a significant impairment of quality of life. A wide range of pharmacological interventions, with varying mechanisms of action, have been used for the prevention of radiation-induced salivary gland dysfunction...
July 31, 2017: Cochrane Database of Systematic Reviews
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