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https://www.readbyqxmd.com/read/29331134/coarse-grained-model-of-nanoscale-segregation-water-diffusion-and-proton-transport-in-nafion-membranes
#1
Aleksey Vishnyakov, Runfang Mao, Ming-Tsung Lee, Alexander V Neimark
We present a coarse-grained model of the acid form of Nafion membrane that explicitly includes proton transport. This model is based on a soft-core bead representation of the polymer implemented into the dissipative particle dynamics (DPD) simulation framework. The proton is introduced as a separate charged bead that forms dissociable Morse bonds with water beads. Morse bond formation and breakup artificially mimics the Grotthuss hopping mechanism of proton transport. The proposed DPD model is parameterized to account for the specifics of the conformations and flexibility of the Nafion backbone and sidechains; it treats electrostatic interactions in the smeared charge approximation...
January 14, 2018: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29327356/gene-specific-variant-classifier-dpyd-varifier-to-identify-deleterious-alleles-of-dihydropyrimidine-dehydrogenase
#2
Shikshya Shrestha, Cheng Zhang, Calvin R Jerde, Qian Nie, Hu Li, Steven M Offer, Robert B Diasio
Deleterious variants in dihydropyrimidine dehydrogenase (DPD, DPYD gene) can be highly predictive of clinical toxicity to the widely prescribed chemotherapeutic 5-fluorouracil (5-FU). However, there is very limited data pertaining to the functional consequences of the >450 reported non-synonymous DPYD variants. We developed a DPYD-specific variant classifier (DPYD-Varifier) using machine learning and in vitro functional data for 156 missense DPYD variants. The developed model showed 85% accuracy and outperformed other in silico prediction tools...
January 12, 2018: Clinical Pharmacology and Therapeutics
https://www.readbyqxmd.com/read/29324925/bone-scintigraphy-can-diagnose-osteoporotic-vertebral-compression-fractures-better-than-conventional-radiography
#3
Sanja Dugonjić, Boris Ajdinović, Milan Ćirković, Gorica Ristić
OBJECTIVE: Most difficult and very frequent complications of osteoporosis are vertebral compression fractures (VCF). Bone scintigraphy with 99mTc-phosphonates enables early detection of vertebral compression fractures in the first 72 hours of occuring. Typical scintigraphic findings is markedly increased radiotracer uptake in the linear pattern, throughout collapsed vertebral body. Bone scintigraphy is usefull in follow-up of vertebral fractures healing, showing reduction of radiotracer uptake in fractured vertebrae...
September 2017: Hellenic Journal of Nuclear Medicine
https://www.readbyqxmd.com/read/29305177/cloning-expression-and-characterization-of-two-s-ribosylhomocysteine-lyases-from-lactobacillus-plantarum-ym-4-3-implication-of-conserved-and-divergent-roles-in-quorum-sensing
#4
Xiao-Dong Song, Chen-Jian Liu, Shi-Hao Huang, Xiao-Ran Li, En Yang, Yi-Yong Luo
Quorum sensing (QS) is a means of cell-to-cell communication that regulates, via small signalling molecules, expression of a series of genes and controls multicellular behaviour in many bacterial species. The enzyme S-ribosylhomocysteine lyase (LuxS) transforms S-ribosylhomocysteine (SRH) into 4, 5-dihydroxy-2, 3-pentanedione (DPD), the precursor of the interspecies QS signalling molecule autoinducer-2 (AI-2). In this study, two LuxS-coding genes, luxS1 and luxS2, with 70% sequence identity were isolated from Lactobacillus plantarum YM-4-3, and overexpressed in Escherichia coli BL21 (DE3), and the protein products were purified successfully...
January 2, 2018: Protein Expression and Purification
https://www.readbyqxmd.com/read/29299208/the-relationship-between-personality-disorders-and-the-type-of-crime-committed-and-substance-used-among-prisoners
#5
Shahin Fakhrzadegan, Hossein Gholami-Doon, Bagher Shamloo, Solmaz Shokouhi-Moqhaddam
Background: Prisoners are a vulnerable group within societies, and also threaten society due to their dangerous behavior. The objective of the present study was to evaluate the relationship between prisoners' personality disorders and their crime and substance use. Methods: This was a descriptive-correlational study. The statistical population consisted of all prisoners of Kerman, Iran. Through stratified random sampling, 228 prisoners (114 women and 114 men) were selected as the study subjects...
April 2017: Addiction & Health
https://www.readbyqxmd.com/read/29285920/fragment-molecular-orbital-based-parametrization-procedure-for-mesoscopic-structure-prediction-of-polymeric-materials
#6
Koji Okuwaki, Yuji Mochizuki, Hideo Doi, Taku Ozawa
In the analyses of miscibility behaviors of macromolecules and polymers, dissipative particle dynamics (DPD) simulations are generally performed. In these simulations, the so-called χ parameters describing the effective interactions among particles are crucial. It has been known that such parameters can be obtained within the classical or empirical force field frameworks. However, there is a potential problem that charge transfer and polarization occasionally occur. Additionally, satisfactory reference parameters are not available for some cases...
December 29, 2017: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/29279965/mesorhizobium-zhangyense-sp-nov-isolated-from-wild-thermopsis-lanceolate-in-northwestern-china
#7
Lin Xu, Yong Zhang, Osama Abdalla Mohamad, Chenying Jiang, Ville-Petri Friman
A Gram-stain-negative strain, 23-3-2T, was isolated from a nodule of Thermopsis lanceolate grown in Northwest China. Phylogenetic analysis of 16S rRNA gene sequence showed that the strain was closely related to Mesorhizobium camelthorni CCNWXJ 40-4T and M. alhagi CCNWXJ 12-2T having 98.0 and 97.9% similarities, respectively. Phylogenetic analysis based on the protein-coding genes atpD and glnA showed lower similarity with the same closely related species (94.5 and 89.9%, respectively), which suggest that 23-3-2T strain represents a distinctly delineated genospecies of the genus Mesorhizobium...
December 26, 2017: Archives of Microbiology
https://www.readbyqxmd.com/read/29259858/in-vivo-quantification-of-amyloid-burden-in-ttr-related-cardiac-amyloidosis
#8
Alexander Marco Kollikowski, Florian Kahles, Svetlana Kintsler, Sandra Hamada, Sebastian Reith, Ruth Knüchel, Christoph Röcken, Felix Manuel Mottaghy, Nikolaus Marx, Mathias Burgmaier
Cardiac transthyretin-related (ATTR) amyloidosis is a severe cardiomyopathy for which therapeutic approaches are currently under development. Because non-invasive imaging techniques such as cardiac magnetic resonance imaging and echocardiography are non-specific, the diagnosis of ATTR amyloidosis is still based on myocardial biopsy. Thus, diagnosis of ATTR amyloidosis is difficult in patients refusing myocardial biopsy. Furthermore, myocardial biopsy does not allow 3D-mapping and quantification of myocardial ATTR amyloid...
November 2017: Intractable & Rare Diseases Research
https://www.readbyqxmd.com/read/29244513/scission-free-energies-for-wormlike-surfactant-micelles-development-of-a-simulation-protocol-application-and-validation-for-personal-care-formulations
#9
Huan Wang, Xueming Tang, David Michael Eike, Ronald G Larson, Peter H Koenig
We present a scheme to calculate wormlike micelle scission free energies from a potential of mean force (PMF) derived from a Weighted Histogram Analysis Method (WHAM) applied to coarse grained dissipative particle dynamics (DPD) simulations. In contrast to previous related work, we use a specially chosen external potential based on a reaction coordinate that reversibly drives surfactants out of the nascent scission location. For the application to a model body wash formulation, we predict how addition of NaCl and small molecules such as perfume raw materials (PRMs) affect scission energies...
December 15, 2017: Langmuir: the ACS Journal of Surfaces and Colloids
https://www.readbyqxmd.com/read/29242729/altered-biodistribution-of-99mtc-dpd-on-bone-scan-after-intravenous-iron-supplement
#10
Eonwoo Shin, Minyoung Oh, Changhwan Sung, Ki-Hun Kim, Jin-Sook Ryu
We report a case with altered biodistribution of 99mTc-dicarboxypropane diphosphonate (99mTc-DPD) on whole body bone scan after intravenous iron supplement therapy. A 47-year-old male patient who had recently been detected with a hepatic mass suggestive of hepatocellular carcinoma underwent bone scan as staging work-up before surgery. Bone scan images at 3 h after injection of 99mTc-DPD demonstrated unusually increased blood pool activities in the heart, liver, and spleen with usual skeletal uptakes. The patient had been treated for severe anemia from hemorrhoid with two intravenous administration of ferric hydroxide carboxymaltose complex at approximately 22 h and 2 h prior to the 99mTc-DPD injection, which we consider as the most probable cause of altered biodistribution of 99mTc-DPD...
December 2017: Nuclear Medicine and Molecular Imaging
https://www.readbyqxmd.com/read/29240259/dissipative-particle-dynamic-simulation-experimental-assessment-of-the-impacts-of-humic-substances-on-aqueous-aggregation-and-dispersion-of-engineered-nanoparticles
#11
Zhuang Wang, Joris T K Quik, Lan Song, Marja Wouterse, Willie J G M Peijnenburg
Comprehensive experimental quantification and mapping of the aggregation and dispersion state of engineered nanoparticles (NPs) in the presence of humic substances (HS) is a great challenge. Dissipative particle dynamic (DPD) simulation was adopted to investigate the aggregation and dispersion mechanisms of NPs in the presence of a HS analogue. Twelve different types of NPs including two metal-based NPs, seven metal oxide-based NPs, and three carbon-based NPs in pure water (pH 3.0) and algae medium (pH 8.0) in the presence of a HS analogy were selected for experimental verification of the DPD simulation results...
December 14, 2017: Environmental Toxicology and Chemistry
https://www.readbyqxmd.com/read/29235075/plla-phb-fiber-membranes-obtained-by-solvent-free-electrospinning-for-short-time-drug-delivery
#12
K Cao, Y Liu, A A Olkhov, V Siracusa, A L Iordanskii
Fibers of poly(L-lactic acid) (PLLA)/polyhydroxybutyrate (PHB) with different concentrations of the drug dipyridamole (DPD) were prepared using solvent-free melt electrospinning to obtain a polymeric drug delivery system. The electrospun fibers were morphologically, structurally, thermally, and dynamically characterized. Crazes that resemble lotus root crevices were interestingly observed in the 7:3 PLLA/PHB fibers with 1% DPD. The crystallinity of PLLA slightly decreased as PHB was incorporated, and the addition of DPD significantly reduced the melting temperature of the composite...
December 12, 2017: Drug Delivery and Translational Research
https://www.readbyqxmd.com/read/29221394/mesoscale-simulations-of-confined-nafion-thin-films
#13
P Vanya, J Sharman, J A Elliott
The morphology and transport properties of thin films of the ionomer Nafion, with thicknesses on the order of the bulk cluster size, have been investigated as a model system to explain the anomalous behaviour of catalyst/electrode-polymer interfaces in membrane electrode assemblies. We have employed dissipative particle dynamics (DPD) to investigate the interaction of water and fluorocarbon chains, with carbon and quartz as confining materials, for a wide range of operational water contents and film thicknesses...
December 7, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29202163/amount-of-genetics-education-is-low-among-didactic-programs-in-dietetics
#14
Kaitlan Beretich, Janet Pope, Dawn Erickson, Angela Kennedy
Nutritional genomics is a growing area of research. Research has shown registered dietitian nutritionists (RDNs) have limited knowledge of genetics. Limited research is available regarding how didactic programs in dietetics (DPDs) meet the genetics knowledge requirement of the Accreditation Council for Education in Nutrition and Dietetics (ACEND®). The purpose of this study was to determine the extent to which the study of nutritional genomics is incorporated into undergraduate DPDs in response to the Academy of Nutrition and Dietetics position statement on nutritional genomics...
2017: Journal of Allied Health
https://www.readbyqxmd.com/read/29199832/domain-formation-and-conformational-changes-in-gold-nanoparticle-conjugates-studied-using-dpd-simulations
#15
Asli Raman, Carlos Jaime, Victor F Puntes
A gold nanoparticle (AuNP) conjugate formed with 11-mercaptoundecanoic acid (MUA) and thiolated polyethylene glycol (SH-PEG) is simulated using dissipative particle dynamics (DPD) methods, obtaining an excellent agreement with previous experimental observations. The simulations cover the isolated components (AuNP, MUA, and SH-PEG), as well as pairs of components, and finally the all three components at the same time. In this latter case, changes in the order of addition of MUA and SH-PEG over the AuNP are also considered...
December 4, 2017: Langmuir: the ACS Journal of Surfaces and Colloids
https://www.readbyqxmd.com/read/29197219/growth-response-to-growth-hormone-treatment-in-patients-with-shox-deficiency-can-be-predicted-by-the-cologne-prediction-model
#16
Heike Hoyer-Kuhn, Jeremy Franklin, Christine Jones, Werner F Blum, Eckhard Schoenau
Background Growth hormone (GH) treatment in children with short stature homeobox-containing gene (SHOX) deficiency is recognized to increase height velocity (HV) and adult height. Prediction of growth response continues to be a challenge. A comparatively accurate method is the Cologne prediction model developed in children with GH deficiency. The aim was to investigate whether this model also applies to patients with SHOX deficiency. Methods Included were 48 patients with SHOX deficiency confirmed by DNA analysis and treated with 0...
December 2, 2017: Journal of Pediatric Endocrinology & Metabolism: JPEM
https://www.readbyqxmd.com/read/29145260/reversible-severe-fatty-liver-induced-by-capecitabine-a-case-report
#17
Yiyan Jiang, Qiancheng He, Suxia Li, Chang Shi, Xiaolei Yang
RATIONALE: Capecitabine (CAP) is a chemotherapeutic agent used to treat breast and gastrointestinal cancers. The most common adverse reactions of CAP primarily included gastrointestinal and dermatological effects. Whereas, the CAP-induced fatty liver had never been reported. PATIENT CONCERNS: In this study, a-69-year old female presented a history of hypertension with regulated blood pressure, whereas diabetes mellitus, hyperlipidemia, and hepatitis were excluded...
November 2017: Medicine (Baltimore)
https://www.readbyqxmd.com/read/29099134/assessing-numerical-methods-for-molecular-and-particle-simulation
#18
Xiaocheng Shang, Martin Kröger, Benedict Leimkuhler
We discuss the design of state-of-the-art numerical methods for molecular dynamics, focusing on the demands of soft matter simulation, where the purposes include sampling and dynamics calculations both in and out of equilibrium. We discuss the characteristics of different algorithms, including their essential conservation properties, the convergence of averages, and the accuracy of numerical discretizations. Formulations of the equations of motion which are suited to both equilibrium and nonequilibrium simulation include Langevin dynamics, dissipative particle dynamics (DPD), and the more recently proposed "pairwise adaptive Langevin" (PAdL) method, which, like DPD but unlike Langevin dynamics, conserves momentum and better matches the relaxation rate of orientational degrees of freedom...
November 22, 2017: Soft Matter
https://www.readbyqxmd.com/read/29080938/description-of-deinococcus-populi-sp-nov-from-the-trunk-surface-of-a-japanese-aspen-tree
#19
Juan Li, Chisaki Kudo, Akio Tonouchi
A bacterial strain designated PtRA-8(T) was isolated from the trunk surface of a Japanese aspen tree (Populus tremula var. sieboldii). Cells of strain PtRA-8(T) were aerobic, non-motile, non-spore forming, Gram-stain-negative rods, 1.0‒2.0 µm in width and 3.0‒10.0 µm in length. The pH range for growth was between 5.5 and 7.5, with an optimum at 6.5. The temperature range for growth was between 10 and 37 °C, with an optimum at around 25‒30 °C. Strain PtRA-8(T) was highly resistant to UV irradiation, similar to its Deinococcus relatives...
October 28, 2017: Archives of Microbiology
https://www.readbyqxmd.com/read/29065426/dihydropyrimidine-dehydrogenase-pharmacogenetics-for-predicting-fluoropyrimidine-related-toxicity-in-the-randomised-phase-iii-adjuvant-tosca-trial-in-high-risk-colon-cancer-patients
#20
RANDOMIZED CONTROLLED TRIAL
A Ruzzo, F Graziano, Fabio Galli, Francesca Galli, E Rulli, S Lonardi, M Ronzoni, B Massidda, V Zagonel, N Pella, C Mucciarini, R Labianca, M T Ionta, I Bagaloni, E Veltri, P Sozzi, S Barni, V Ricci, L Foltran, M Nicolini, E Biondi, A Bramati, D Turci, S Lazzarelli, C Verusio, F Bergamo, A Sobrero, L Frontini, M Menghi, M Magnani
BACKGROUND: Dihydropyrimidine dehydrogenase (DPD) catabolises ∼85% of the administered dose of fluoropyrimidines. Functional DPYD gene variants cause reduced/abrogated DPD activity. DPYD variants analysis may help for defining individual patients' risk of fluoropyrimidine-related severe toxicity. METHODS: The TOSCA Italian randomised trial enrolled colon cancer patients for 3 or 6 months of either FOLFOX-4 or XELOX adjuvant chemotherapy. In an ancillary pharmacogenetic study, 10 DPYD variants (*2A rs3918290 G>A, *13 rs55886062 T>G, rs67376798 A>T, *4 rs1801158 G>A, *5 rs1801159 A>G, *6 rs1801160 G>A, *9A rs1801265 T>C, rs2297595 A>G, rs17376848 T>C, and rs75017182 C>G), were retrospectively tested for associations with ⩾grade 3 fluoropyrimidine-related adverse events (FAEs)...
October 24, 2017: British Journal of Cancer
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