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https://www.readbyqxmd.com/read/28641421/effective-empirical-corrections-for-basis-set-superposition-error-in-the-def2-svpd-basis-gcp-and-dft-c
#1
Jonathon Witte, Jeffrey B Neaton, Martin Head-Gordon
With the aim of mitigating the basis set error in density functional theory (DFT) calculations employing local basis sets, we herein develop two empirical corrections for basis set superposition error (BSSE) in the def2-SVPD basis, a basis which-when stripped of BSSE-is capable of providing near-complete-basis DFT results for non-covalent interactions. Specifically, we adapt the existing pairwise geometrical counterpoise (gCP) approach to the def2-SVPD basis, and we develop a beyond-pairwise approach, DFT-C, which we parameterize across a small set of intermolecular interactions...
June 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28636358/transferable-atom-centered-potentials-for-the-correction-of-basis-set-incompleteness-errors-in-density-functional-theory
#2
Alberto Otero-de-la-Roza, Gino A DiLabio
Recent progress in the accurate calculation of non-covalent interactions has enabled density-functional theory (DFT) to model systems relevant in biological and supramolecular chemistry. The application of DFT methods using atom-centered Gaussian basis sets to large systems is limited by the number of basis functions required to accurately model thermochemistry and, in particular, weak intermolecular interactions. Basis-set incompleteness error (BSIE) arising from the use of incomplete basis sets leads to erroneous intermolecular energies, bond dissociation energies, and structures...
June 21, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28633908/dynamics-of-the-cell-division-orientation-of-granule-cell-precursors-during-cerebellar-development
#3
Satoshi Miyashita, Toma Adachi, Mariko Yamashita, Takayuki Sota, Mikio Hoshino
The cerebellar granule cell (GC) system provides a good model for studying neuronal development. In the external granule layer (EGL), granule cell precursors (GCPs) rapidly and continuously divide to produce numerous GCs as well as GCPs. In some brain regions, the orientation of cell division affects daughter cell fate, thus the direction of GCP division is related to whether it produces a GCP or a GC. Therefore, we tried to characterize the orientation of GCP division from embryonic to postnatal stages and to identify an environmental cue that regulates the orientation...
June 17, 2017: Mechanisms of Development
https://www.readbyqxmd.com/read/28618104/effect-of-two-different-polishing-systems-on-fluoride-release-surface-roughness-and-bacterial-adhesion-of-newly-developed-restorative-materials
#4
Gokcen Deniz Bayrak, Nuket Sandalli, Senem Selvi-Kuvvetli, Nursen Topcuoglu, Guven Kulekci
OBJECTIVES: To evaluate the effects of two different polishing systems on fluoride release, surface roughness and bacterial adhesion of five restorative materials MATERIALS AND METHODS: The study groups were comprised of five different restorative materials, Beautifil II (B); GCP Glass Fill (G); Amalgomer CR (A); Dyract XP (D); Fuji IX GP (F) and 21 specimens were prepared from each material. Each group was divided into three subgroups according to the polishing system: Mylar (control) (C), Sof-lex (S), and Enhance-Pogo (EP)...
June 15, 2017: Journal of Esthetic and Restorative Dentistry
https://www.readbyqxmd.com/read/28606539/polysaccharides-with-immunomodulating-activity-from-roots-of-gentiana-crassicaulis
#5
Yuan-Feng Zou, Yu-Ping Fu, Xing-Fu Chen, Ingvild Austarheim, Kari Tvete Inngjerdingen, Chao Huang, Fei-Yi Lei, Xu Song, Lixia Li, Gang Ye, Lemlem Dugassa Eticha, Zhongqiong Yin, Berit Smestad Paulsen
Two polysaccharides, GCP-I-I and GCP-II-I, were obtained from 100°C water extracts of Gentiana crassicaulis roots by DEAE anion exchange chromatography and gel filtration. The results from methanolysis, methylation, FT-IR and NMR, indicated that these two fractions are typical pectic polysaccharides, with HG and RG-I regions and AG-I/AG-II side chains, and some of the galacturonic acid units of fraction GCP-I-I were methyl esterified. Fractions GCP-I-I and GCP-II-I, both exhibited potent complement fixation, and fraction GCP-I-I was more potent than positive control BPII...
September 15, 2017: Carbohydrate Polymers
https://www.readbyqxmd.com/read/28598048/hepatotoxicity-in-hiv-patients-an-observational-study-in-patients-from-tertiary-care-centre-of-western-india
#6
Smrati Bajpai, Kavita Joshi
OBJECTIVE: HIV AIDS has currently become a chronic manageable condition with HAART, but with its chronicity and lifelong therapy currently the adverse drug reactions to these drugs are the main concern for any treating physician. Hepatotoxicity is one of the prime concerns of any physician managing HIV patients. We observe a number of patients reporting hepatotoxicity in our cohort and this had great impact on the efficacy and intake of the HAART drugs, this led us to explore this area and to find out the prevalence and etiologies in our cohort...
May 2017: Journal of the Association of Physicians of India
https://www.readbyqxmd.com/read/28588969/it-is-time-to-revise-the-international-good-clinical-practices-guidelines-recommendations-from-non-commercial-north-south-collaborative-trials
#7
Raffaella Ravinetto, Halidou Tinto, Ermias Diro, Joseph Okebe, Yodi Mahendradhata, Suman Rijal, Eduardo Gotuzzo, Pascal Lutumba, Alain Nahum, Katelijne De Nys, Minne Casteels, Marleen Boelaert
The Good Clinical Practices (GCP) codes of the WHO and the International Conference of Harmonization set international standards for clinical research. But critics argue that they were written without consideration for the challenges faced in low and middle income countries (LMICs). Based on our field experience in LMICs, we developed a non-exhaustive set of recommendations for the improvement of GCP. These cover 3 domains: ethical, legal and operational, and 8 specific issues: the double ethical review of 'externally sponsored' trials; the informed consent procedure in minors and in illiterate people; post-trial access to newly-developed products for the trial communities; the role of communities as key research actors; the definition of sponsor; and the guidance for contractual agreements, laboratory quality management systems, and quality assurance of investigational medicinal products...
November 2016: BMJ Global Health
https://www.readbyqxmd.com/read/28537222/the-revision-of-the-ich-good-clinical-practice-guidelines-a-missed-opportunity
#8
Raffaella Ravinetto
The Guideline for Good Clinical Practice (GCP) of the International Conference of Harmonisation (ICH) is an international standard for the ethical and scientific quality of the designing, conducting, recording and reporting of trials that involve the participation of human subjects. Today, most regulators and funding agencies follow the ICH guidelines. These were drawn up by a small number of regulatory agencies and drug companies from high-income countries and do not pay sufficient heed to the problematic aspects of clinical trials in the low- and middle-income countries...
May 23, 2017: Indian Journal of Medical Ethics
https://www.readbyqxmd.com/read/28512690/translational-studies-on-a-ready-to-use-intramuscular-injection-of-penethamate-for-bovine-mastitis
#9
I G Tucker, R Jain, F Alawi, K Nanjan, O Bork
Bovine mastitis caused by bacterial infections of the mammary gland (udder) of dairy cows is a costly pathology for the dairy industry due to direct and indirect losses in production. Penethamate, a pro-drug of benzylpenicillin, is used by intramuscular injection (IM). The existing products are powders which must be reconstituted in water-for-injection and this presents difficulties in the field. Penethamate is too unstable to be formulated as an aqueous formulation but a chemically stable suspension formulation was possible in certain oils; however, some literature suggests that such formulations would have unacceptable prolonged release...
May 16, 2017: Drug Delivery and Translational Research
https://www.readbyqxmd.com/read/28490557/the-effect-of-empagliflozin-on-oxidative-nucleic-acid-modifications-in-patients-with-type-2-diabetes-protocol-for-a-randomised-double-blinded-placebo-controlled-trial
#10
Emil List Larsen, Vanja Cejvanovic, Laura Kofoed Kjær, Tina Vilsbøll, Filip Krag Knop, Jørgen Rungby, Henrik Enghusen Poulsen
INTRODUCTION: Cardiovascular disease is the leading cause of morbidity and mortality in patients with type 2 diabetes (T2D). Although glycaemic control reduces microvascular complications, the effect of intensive treatment strategies or individual drugs on macrovascular diseases is still debated. RNA oxidation is associated with increased mortality in patients with T2D. Inspired by animal studies showing effect of a sodium-glucose cotransporter-2 (SGLT-2) inhibitor (empagliflozin) on oxidative stress and a recent trial evaluating empagliflozin that demonstrated improved cardiovascular outcomes in patients with T2D at high risk of cardiovascular events, we hypothesise that empagliflozin lowers oxidative stress...
May 9, 2017: BMJ Open
https://www.readbyqxmd.com/read/28451931/predictive-value-of-gut-peptides-in-t2d-remission-randomized-controlled-trial-comparing-metabolic-gastric-bypass-sleeve-gastrectomy-and-greater-curvature-plication
#11
Anna Casajoana, Jordi Pujol, Amador Garcia, Jordi Elvira, Nuria Virgili, Francisco Javier de Oca, Xavier Duran, Sonia Fernández-Veledo, Joan Vendrell, Nuria Vilarrasa
BACKGROUND: Our aim was to determine the predictive value of gut hormone changes for the improvement of type 2 diabetes (T2D) following metabolic Roux-en-Y gastric bypass (mRYGB), sleeve gastrectomy (SG), and greater curvature plication (GCP) in a randomized controlled trial. Contradictory results have been obtained regarding the role of gastrointestinal hormones (in particular GLP-1) in beneficial metabolic bariatric surgery outcomes. METHODS: Forty-five patients with T2D (mean BMI 39...
April 27, 2017: Obesity Surgery
https://www.readbyqxmd.com/read/28447020/impact-of-educational-intervention-on-knowledge-attitude-and-awareness-of-good-clinical-practice-among-health-care-providers
#12
Divya Goel, Rani Walia, Poonam Sharma, Harmanjeet Kaur, Pallak Agnihotri
BACKGROUND: Clinical trials play an important role in the generation of evidence-based data in health care practices. To ensure the credibility of data and the safety and well-being of the patients Good clinical practice (GCP) guidelines play an important role. At present, we have little knowledge about awareness of GCP guidelines among health care providers in India. AIM: To assess the level of awareness, and perception of the health care providers toward GCP and subsequent change in these after a dayer training session on GCP guidelines...
April 2017: Perspectives in Clinical Research
https://www.readbyqxmd.com/read/28423078/characterization-and-bioactivities-of-a-novel-polysaccharide-obtained-from-gracilariopsis-lemaneiformis
#13
Chen-Shan Shi, Ya-Xin Sang, Gui-Qing Sun, Tian-Ye Li, Zheng-Si Gong, Xiang-Hong Wang
Gracilariopsis lemaneiformis is a type of red alga that contains seaweed polysaccharide agar. In this study, a novel non-agar seaweed polysaccharide fraction named GCP (short of crude polysaccharide obtained from Gracilariopsis lemaneiformis) was isolated from Gracilariopsis lemaneiformis. Structural analysis showed that GCP shows triple helical chain conformation when dissolved in water and has many branches and long side chains. Also, 1→3 linkage is the major linkage and the sugar structures are galactopyranose configurations linked by β-type glycosidic linkages...
January 2017: Anais da Academia Brasileira de Ciências
https://www.readbyqxmd.com/read/28392062/grefon-recommendations-for-assessment-of-instrumental-activities-of-daily-living-in-memory-clinics
#14
REVIEW
E Magnin, L Hugonot-Diener, J De Rotrou, C Machado, S Benisty, B Dieudonné, D Marchal, M Laure Strub, M Verny
Following a review of the available assessment scales and current practices of evaluation of instrumental activities of daily living (IADL) in French memory centres by GREFON (Groupe de réflexion sur l'évaluation fonctionnelle; Working Group on Functional Assessment), the main aim of this position paper was to provide good clinical practice (GCP) guidelines for the assessment of IADL. Another aim was to highlight the need for innovative tools adapted to the present and future evolution of such activities in real life, including the use of new technologies, the need for earlier detection of IADL impairment during the diagnostic process of mild neurocognitive disorders, and greater sensitivity to IADL changes during follow-up to allow adaptation of clinical management and evaluation of the impact of therapeutic interventions...
April 6, 2017: Revue Neurologique
https://www.readbyqxmd.com/read/28359338/development-of-the-good-health-research-practice-course-ensuring-quality-across-all-health-research-in-humans
#15
Patricia Henley, Varalakshmi Elango, Olaf Horstick, Riris Andono Ahmad, Christine Maure, Pascal Launois, Corinne Merle, Jamila Nabieva, Yodi Mahendradhata
Quality and ethics need to be embedded into all areas of research with human participants. Good Clinical Practice (GCP) guidelines are international ethical and scientific quality standards for designing, conducting, recording and reporting trials involving human participants. Compliance with GCP is expected to provide public assurance that the rights, safety and wellbeing of participants are protected and that the clinical research data are credible. However, whilst GCP guidelines, particularly their principles, are recommended across all research types, it is difficult for non-clinical trial research to fit in with the exacting requirements of GCP...
March 31, 2017: Health Research Policy and Systems
https://www.readbyqxmd.com/read/28352902/self-assembly-of-gradient-copolymers-synthesized-in-semi-batch-mode-by-nitroxide-mediated-polymerization
#16
Kevin Wylie, Ian Bennett, Milan Marić
The effect of diffuse compositional interfaces on copolymer self-assembly was studied via gradient copolymers (GCP). Poly(methyl methacrylate)-grad-(styrene) (PMMA-grad-PSt) copolymers were synthesized in semi-batch mode using nitroxide-mediated polymerization (NMP) with varied monomer injection protocols to produce varied diffuse interfaces (number average molecular weights (Mn) ranged from 62 000 g mol(-1) to 94 000 g mol(-1) with dispersities (Đ) between 1.35 and 1.59). The GCPs were spun into thin films on substrates made neutral by (St-ran-MMA-ran-hydroxyethyl methacrylate) terpolymers and annealed at elevated temperature to produce vertically oriented microphase-separated domains...
April 12, 2017: Soft Matter
https://www.readbyqxmd.com/read/28339299/the-10th-gcc-closed-forum-rejected-data-gcp-in-bioanalysis-extract-stability-bav-processed-batch-acceptance-matrix-stability-critical-reagents-eln-and-data-integrity-and-counteracting-fraud
#17
Stephanie Cape, Rafiq Islam, Corey Nehls, John Allinson, Afshin Safavi, Patrick Bennett, James Hulse, Chris Beaver, Masood Khan, Shane Karnik, Maria Cruz Caturla, Steve Lowes, Adriana Iordachescu, Luigi Silvestro, Rabab Tayyem, Ron Shoup, Stephanie Mowery, Anahita Keyhani, Andrea Wakefield, Yinghe Li, Jennifer Zimmer, Javier Torres, Philippe Couerbe, Ardeshir Khadang, James Bourdage, Nicola Hughes, Kayode Awaiye, Brent Matthews, Saadya Fatmi, Rhonda Johnson, Christina Satterwhite, Mathilde Yu, Jenny Lin, Laura Cojocaru, Michele Fiscella, Eric Thomas, Kai Kurylak, John Kamerud, Zhongping John Lin, Wei Garofolo, Natasha Savoie, Mike Buonarati, Nadine Boudreau, Clark Williard, Yansheng Liu, Dominic Warrino, Prashant Kale, Neil Adcock, Radha Shekar, Edward O'Connor, Hanna Ritzen, Christina Sanchez, Roger Hayes, Mohammed Bouhajib, Simona Rizea Savu, Bruce Stouffer, Edward Tabler, Jing Tu, Chad Briscoe, Barry van der Strate, Paul Rhyne, Phyllis Conliffe, Ira DuBey, Jim Yamashita, Daniel Tang, Elizabeth Groeber, Jenifer Vija, Michele Malone, Mohamed Osman
The 10th Global CRO Council (GCC) Closed Forum was held in Orlando, FL, USA on 18 April 2016. In attendance were decision makers from international CRO member companies offering bioanalytical services. The objective of this meeting was for GCC members to meet and discuss scientific and regulatory issues specific to bioanalysis. The issues discussed at this closed forum included reporting data from failed method validation runs, GCP for clinical sample bioanalysis, extracted sample stability, biomarker assay validation, processed batch acceptance criteria, electronic laboratory notebooks and data integrity, Health Canada's Notice regarding replicates in matrix stability evaluations, critical reagents and regulatory approaches to counteract fraud...
April 2017: Bioanalysis
https://www.readbyqxmd.com/read/28333096/molecularly-imprinted-polymers-for-selective-extraction-of-oblongifolin-c-from-garcinia-yunnanensis-hu
#18
Liping Wang, Wenwei Fu, Yunhui Shen, Hongsheng Tan, Hongxi Xu
Molecularly imprinted polymers (MIPs) were synthesized and applied for the selective extraction of oblongifolin C (OC) from fruit extracts of Garcinia yunnanensis Hu. A series of experiments and computational approaches were employed to improve the efficiency of screening for optimal MIP systems in the study. The molar ratio (1:4) was eventually chosen based on the comparison of the binding energy of the complexes between the template (OC) and the functional monomers using density functional theory (DFT) at the RI-PBE-D3-gCP/def2-TZVP level of theory...
March 23, 2017: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/28329149/prediction-of-long-term-cognitive-decline-following-postoperative-delirium-in-older-adults
#19
Elizabeth E Devore, Tamara G Fong, Edward R Marcantonio, Eva M Schmitt, Thomas G Travison, Richard N Jones, Sharon K Inouye
Background: Increasing evidence suggests that postoperative delirium may result in long-term cognitive decline among older adults. Risk factors for such cognitive decline are unknown. Methods: We studied 126 older participants without delirium or dementia upon entering the Successful AGing After Elective Surgery (SAGES) study, who developed postoperative delirium and completed repeated cognitive assessments (up to 36 months of follow-up). Pre-surgical factors were assessed preoperatively and divided into nine groupings of related factors ("domains")...
March 15, 2017: Journals of Gerontology. Series A, Biological Sciences and Medical Sciences
https://www.readbyqxmd.com/read/28301035/comparison-among-the-efficacy-of-interventions-for-the-return-rate-to-receive-the-pap-test-report-randomized-controlled-clinical-trial
#20
Camila Teixeira Moreira Vasconcelos, Ana Karina Bezerra Pinheiro, Ana Izabel Oliveira Nicolau, Thaís Marques Lima, Denise de Fátima Fernandes Barbosa
Objective: to test the effects of a behavioral, an educative and a comparative intervention on women's adherence to the return appointment to receive the pap test report. Methods: randomized controlled clinical trial at a Primary Health Care Service, involving three groups: EG (educative session and test demonstration), BG (recall ribbon) and standard intervention (card containing the return appointment - graphical reminder), called comparative group here (CG). To select the sample, the following was established: having started sexual activity and undergoing the pap smear during the study, resulting in 775 women...
March 2, 2017: Revista Latino-americana de Enfermagem
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