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Justin A Lemkul, Alexander D MacKerell
Mg2+ ions are important in biological systems, particularly in stabilizing compact RNA folds. Mg2+ is strongly polarizing, and representing its interactions in heterogeneous environments is a challenge for empirical force field development. To date, the most commonly used force fields in molecular dynamics simulations utilize a pairwise-additive approximation for electrostatic interactions, which cannot account for the significant polarization response in systems containing Mg2+. In the present work, we refine the interactions of Mg2+ with water, Cl- ions, and nucleic acid moieties using a polarizable force field based on the classical Drude oscillator model...
October 19, 2016: Journal of Physical Chemistry. B
Ying Kuen Cheung, Yeseon P Moon, Erin R Kulick, Ralph L Sacco, Mitchell S V Elkind, Joshua Z Willey
BACKGROUND: Previous studies of exercise have focused on measuring physical activity in totality using summary statistics such as metabolic equivalent score for total intensity or total energy count. OBJECTIVE: We aimed to examine the multidimensionality of leisure-time physical activity (LTPA) and to identify the specific LTPA components that were associated with cardiovascular mortality in the elderly. DESIGN AND PARTICIPANTS: The Northern Manhattan Study (NOMAS) is a multiethnic prospective cohort of elderly stroke-free individuals consisting of a total of 3298 participants recruited between 1993 and 2001, with a median follow-up of 17 years...
October 17, 2016: Journal of General Internal Medicine
Pablo M Piaggi, Omar Valsson, Michele Parrinello
We study by computer simulation the nucleation of a supersaturated Lennard-Jones vapor into the liquid phase. The large free energy barriers to transition make the time scale of this process impossible to study by ordinary molecular dynamics simulations. Therefore we use a recently developed enhanced sampling method [Valsson and Parrinello, Phys. Rev. Lett.113, 090601 (2014)] based on the variational determination of a bias potential. We differ from previous applications of this method in that the bias is constructed on the basis of the physical model provided by the classical theory of nucleation...
October 18, 2016: Faraday Discussions
Patricia A Boyle, Lei Yu, Debra A Fleischman, Sue Leurgans, Jingyun Yang, Robert S Wilson, Julie A Schneider, Zoe Arvanitakis, Konstantinos Arfanakis, David A Bennett
OBJECTIVE: Examine the association of white matter hyperintensities (WMH) with risk of incident mild cognitive impairment (MCI) and rate of decline in multiple cognitive systems in community-based older persons. METHODS: Participants (n = 354) were older persons initially free of cognitive impairment from two ongoing longitudinal epidemiologic studies of aging. All underwent brain magnetic resonance imaging (MRI) for quantification of WMH and gray matter volumes and detailed annual clinical evaluations including 17 cognitive tests...
October 2016: Annals of Clinical and Translational Neurology
Mohsen Golabi, Filiz Kuralay, Edwin W H Jager, Valerio Beni, Anthony P F Turner
Biosensors can deliver the rapid bacterial detection that is needed in many fields including food safety, clinical diagnostics, biosafety and biosecurity. Whole-cell imprinted polymers have the potential to be applied as recognition elements in biosensors for selective bacterial detection. In this paper, we report on the use of 3-aminophenylboronic acid (3-APBA) for the electrochemical fabrication of a cell-imprinted polymer (CIP). The use of a monomer bearing a boronic acid group, with its ability to specifically interact with cis-diol, allowed the formation of a polymeric network presenting both morphological and chemical recognition abilities...
September 26, 2016: Biosensors & Bioelectronics
James J Hsieh, David Chen, Patricia I Wang, Mahtab Marker, Almedina Redzematovic, Ying-Bei Chen, S Duygu Selcuklu, Nils Weinhold, Nancy Bouvier, Kety H Huberman, Umesh Bhanot, Michael S Chevinsky, Parul Patel, Patrizia Pinciroli, Helen H Won, Daoqi You, Agnes Viale, William Lee, A Ari Hakimi, Michael F Berger, Nicholas D Socci, Emily H Cheng, Jennifer Knox, Martin H Voss, Maurizio Voi, Robert J Motzer
BACKGROUND: Metastatic renal cell carcinoma (RCC) patients are commonly treated with vascular endothelial growth factor (VEGF) inhibitors or mammalian target of rapamycin inhibitors. Correlations between somatic mutations and first-line targeted therapy outcomes have not been reported on a randomized trial. OBJECTIVE: To evaluate the relationship between tumor mutations and treatment outcomes in RECORD-3, a randomized trial comparing first-line everolimus (mTOR inhibitor) followed by sunitinib (VEGF inhibitor) at progression with the opposite sequence in 471 metastatic RCC patients...
October 14, 2016: European Urology
Diogo F Almeida, Rui B Ruben, João Folgado, Paulo R Fernandes, Emmanuel Audenaert, Benedict Verhegghe, Matthieu De Beule
Femur segmentation can be an important tool in orthopedic surgical planning. However, in order to overcome the need of an experienced user with extensive knowledge on the techniques, segmentation should be fully automatic. In this paper a new fully automatic femur segmentation method for CT images is presented. This method is also able to define automatically the medullary canal and performs well even in low resolution CT scans. Fully automatic femoral segmentation was performed adapting a template mesh of the femoral volume to medical images...
October 14, 2016: Medical Engineering & Physics
Rodrigo Cristofoletti, Jennifer B Dressman
In vitro-in vivo extrapolation techniques combined with physiologically based pharmacokinetic models represent a feasible approach to establishing links between critical quality attributes and the time course of drug concentrations in vivo. By further integrating the results with pharmacodynamic (PD) models, scientists can also explore the time course of drug effect. The aim of this study was to assess whether differences in dissolution rates would affect the onset, magnitude, and duration of the time course of ibuprofen-mediating pain relief...
October 14, 2016: Journal of Pharmaceutical Sciences
Jinhyun Cho, Jeeyun Lee, Jusun Kim, Seung Tae Kim, Sujin Lee, Sun Young Kim, Sang Yun Ha, Cheol-Keun Park, Ho Yeong Lim
BACKGROUND: Hepatocellular carcinoma (HCC) is a leading cause of cancer-related death globally. Mechanistic target of rapamycin (mTOR) is frequently up-regulated in HCC and plays an important role in HCC tumorigenesis. Tumors with loss of tuberous sclerosis complex 2 (TSC2), a negative regulator of mTOR signaling, tend to respond well to mTOR inhibitors. We analyzed TSC2 expression status in Korean patients with HCC and evaluated the correlation between TSC2 loss and response to the mTOR inhibitor, everolimus...
October 2016: Translational Oncology
Keren Turjeman, Yechezkel Barenholz
BACKGROUND: Steroids are the most efficacious anti-inflammatory agents. However, their toxicities and side-effects compromise their clinical application. Various strategies and major efforts were dedicated for formulating viable liposomal glucocorticosteroids (GCs), so far none of these were approved. OBJECTIVES: To evaluate these approaches for formulating GC-delivery systems, especially liposomes, and with focus on the Barenholz Lab experience. METHODS: We developed PEGylated nano-liposomes (NSSL) remotely loaded with water-soluble amphipathic weak acid GC-prodrugs...
October 18, 2016: Journal of Drug Targeting
Maria W Gunnes, Rolv T Lie, Tone Bjørge, Sara Ghaderi, Astri Syse, Ellen Ruud, Finn Wesenberg, Dag Moster
Suicide risk in adult cancer patients is found to be elevated, but limited information exists regarding risks of suicide and non-suicidal violent deaths when diagnosed with cancer in young age. We investigate suicide and violent deaths in a national cohort including individuals diagnosed with cancer before age 25. Through the linkage of different national registries (Cancer Registry of Norway, Norwegian Causes of Death Registry, and the National Registry) a cohort of all live births in Norway during 1965-1985 was defined and followed up through 2008...
October 17, 2016: International Journal of Cancer. Journal International du Cancer
Raida Zouari, Dorsaf Moalla-Rekik, Zouheir Sahnoun, Tarek Rebai, Semia Ellouze-Chaabouni, Dhouha Ghribi-Aydi
BACKGROUND: Lipopeptide microbial surfactants are endowed with unique surface properties as well as antimicrobial, anti-wrinkle, moisturizing and free radical scavenging activities. They were introduced safely in dermatological products, as long as they present low cytotoxicity against human cells. The present study was undertaken to evaluate the in vitro antioxidant activities and the wound healing potential of Bacillus subtilis SPB1 lipopeptide biosurfactant on excision wounds induced in experimental rats...
October 14, 2016: Biomedicine & Pharmacotherapy, Biomédecine & Pharmacothérapie
Yundong Qu, Ying Guo, Tao Li, Qian Ye, Chao Sun, Lei Wang, Baohua Yang
BACKGROUND AND AIM: To assess the efficacy and safety of sofosbuvir-based interferon-free therapies in liver transplantation recipients with hepatitis C virus infection recurrence. METHODS: A systematic literature search was conducted in PubMed, EMBASE, Web of Science, and CENTRAL on the Cochrane Library without time or language limitation. The search strategy used was "sofosbuvir AND transplantation". Sustained virologic response at 12 weeks after the end of treatment (SVR12) rate, incidence of serious adverse events (SAEs) and/or adverse events (AEs), discontinuation rate with 95% confidence intervals (CI) were pooled with random-effects model...
October 17, 2016: Journal of Gastroenterology and Hepatology
Robert Marshall Beresford, Joy Lorraine Tyson, Warwick Ralph Henshall
A weather-based disease prediction model for bacterial canker of kiwifruit (known worldwide as Psa; Pseudomonas syringae pv. actinidiae biovar 3) was developed using a new mechanistic scheme for bacterial disease forecasters, the multiplication and dispersal concept. Bacterial multiplication is estimated from a temperature function, the M index, accumulated from hourly air temperature over 3 days for hours when the leaf canopy is wet. Rainfall provides free water to move inoculum to infection sites and the daily risk indicator, the R index, is the 3-day accumulation of the M index, output on days with total rainfall > 1 mm; otherwise R is zero...
October 17, 2016: Phytopathology
Shibing Chu, Emanuele Coccia, Matteo Barborini, Leonardo Guidoni
Electron correlation plays a crucial role in the energetics of reactions catalyzed by transition metal complexes, such as water splitting. In the present work we exploit the performance of various methods to describe the thermodynamics of a simple but representative model of water splitting reaction, based on a single cobalt ion as catalyst. Density Functional Theory (DFT) calculations show a significant dependance on the the adopted functional and not negligible differences with respect to CSSD(T) findings are found along the reaction cycle...
October 17, 2016: Journal of Chemical Theory and Computation
Gao-Chao Fan, Xiao-Mei Shi, Jianrong Zhang, Jun-Jie Zhu
Generally, photoanode-based photoelectrochemical immunoassay possesses obvious photocurrent response and lower detection limit for ideal sample detection, but it has the inherent imperfection of poor anti-interference capability for real sample detection. Photocathode-based immunoassay can well avoid the intrinsic drawback of photoanode-based immunoassay, but it has low photocurrent response resulting in less good sensitivity. Herein, a promising new cathode photoelectrochemical immunosensing platform integrating photocathode with photoanode was reported for accurate and sensitive detection of biomarkers...
October 17, 2016: Analytical Chemistry
Hongyan Zhou, Jie Li, Zhanqiang Zhang, Runyi Ye, Nan Shao, Tuckyun Cheang, Shenming Wang
Evidence suggests that RING1 and YY1 binding protein (RYBP) functions as a tumor suppressor. However, its role in breast cancer remains unclear. In the present study, the expression of RYBP was assessed in breast cancer patients and cell lines. Disease-free survival durations of breast cancer patients with high RYBP expression were determined based on the ATCG dataset. The effects of RYBP overexpression on cell growth, migration and invasive potency were also assessed. Nude mouse xenograft and lung metastasis models were also used to confirm the role of RYBP...
October 5, 2016: International Journal of Oncology
Dandan Li, Feilong Sun, Meriem Bourajjaj, Yinan Chen, Ebel H Pieters, Jian Chen, Joep B van den Dikkenberg, Bo Lou, Marcel G M Camps, Ferry Ossendorp, Wim E Hennink, Tina Vermonden, Cornelus F van Nostrum
Cancer vaccines are at present mostly based on tumor associated protein antigens but fail to elicit strong cell-mediated immunity in their free form. For protein-based vaccines, the main challenges to overcome are the delivery of sufficient proteins into the cytosol of dendritic cells (DCs) and processing by, and presentation through, the MHC class I pathway. Recently, we developed a cationic dextran nanogel in which a model antigen (ovalbumin, OVA) is reversibly conjugated via disulfide bonds to the nanogel network to enable redox-sensitive intracellular release...
October 17, 2016: Nanoscale
Alexandros Koutsioubas
Supported lipid bilayers on planar surfaces constitute an archetypical experimental system for the study of biological membranes. The popularity of these ordered molecular layers in the literature, is on one hand related to the simplicity of their preparation using the method of vesicle fusion and on the other hand to their compatibility with a multitude of surface sensitive experimental probes. Neutron reflectivity has proven as an important experimental method for the investigation of such systems with the ability to provide sub-nanometer structural information perpendicular to the supporting plane...
October 17, 2016: Journal of Physical Chemistry. B
Joshua D Weatherston, Nolan C Worstell, Hung-Jen Wu
Surface-enhanced Raman spectroscopy (SERS) is a powerful tool with high potential for multiplexed detection of dilute analytes. However, quantitative SERS of kinetic assays can be difficult due to the variation in enhancement factors caused by changing reaction conditions. We report a method for quantitative SERS kinetic analysis using colloidal Ag-Au core-shell nanocubes (Ag@AuNCs) as the SERS substrate. This substrate is mass producible, possesses large SERS enhancement, and is resistant to degradation in most environments...
October 17, 2016: Analyst
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