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https://www.readbyqxmd.com/read/29457183/diabatic-potential-energy-surfaces-of-mgh-2-and-dynamic-studies-for-the-mg-3p-h-2-%C3%A2-mgh-h-reaction
#1
Jiuchuang Yuan, Di He, Shufen Wang, Maodu Chen, Keli Han
The global diabatic potential energy surfaces (PESs) of the MgH2 + system, which can be used to study the dynamics of the Mg+ (3p2 P) + H2 (X1 Σ) → MgH+ (X1 Σ+ ) + H(2 S) reaction, are structured for the first time. The diabatic PESs are correlated with the ground state 12 A' and the first excited state 22 A'. The multi-reference configuration interaction method and the VQZ basis set are used in ab initio calculations, and diabatic potential energies are calculated based on the molecular properties of the dipole moment...
February 19, 2018: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/29457181/ab-initio-kinetics-of-the-hoso-2-3-o-2-%C3%A2-so-3-ho-2-reaction
#2
Tam V-T Mai, Minh V Duong, Hieu T Nguyen, Lam K Huynh
The detailed kinetic mechanism of the HOSO2 +3 O2 reaction, which plays a pivotal role in the atmospheric oxidation of SO2 , was investigated using accurate electronic structure calculations and novel statistical thermodynamic/kinetic models. Explored using the accurate composite method W1U, the detailed potential energy surface (PES) revealed that the addition of O2 to a HOSO2 radical to form the adduct (HOSO4 ) proceeds via a transition state with a slightly positive barrier (i.e., 0.7 kcal mol-1 at 0 K)...
February 19, 2018: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/29457173/aqueous-tmao-solutions-as-seen-by-theoretical-thz-spectroscopy-hydrophilic-versus-hydrophobic-water
#3
Sho Imoto, Harald Forbert, Dominik Marx
Solvation of trimethylamine-N-oxide (TMAO) by water is of great fundamental interest because this small molecule has both strongly hydrophilic and large hydrophobic groups at its opposite ends and, furthermore, stabilizes proteins against temperature and pressure denaturation. Since hydrophilic and hydrophobic groups affect the structural dynamics of the respective solvation water molecules in vastly different ways, we dissect their distinct influences on the THz spectrum of TMAO(aq) by using ab initio molecular dynamics simulations...
February 19, 2018: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/29456828/theoretical-models-of-inhibitory-activity-for-inhibitors-of-protein-protein-interactions-targeting-menin-mixed-lineage-leukemia-with-small-molecules
#4
Wiktoria Jedwabny, Szymon Kłossowski, Trupta Purohit, Tomasz Cierpicki, Jolanta Grembecka, Edyta Dyguda-Kazimierowicz
Development and binding affinity predictions of inhibitors targeting protein-protein interactions (PPI) still represent a major challenge in drug discovery efforts. This work reports application of a predictive non-empirical model of inhibitory activity for PPI inhibitors, exemplified here for small molecules targeting the menin-mixed lineage leukemia (MLL) interaction. Systematic ab initio analysis of menin-inhibitor complexes was performed, revealing the physical nature of these interactions. Notably, the non-empirical protein-ligand interaction energy comprising electrostatic multipole and approximate dispersion terms ( E (10)El,MTP + E Das ) produced a remarkable correlation with experimentally measured inhibitory activities and enabled accurate activity prediction for new menin-MLL inhibitors...
December 1, 2017: MedChemComm
https://www.readbyqxmd.com/read/29456448/pain-catastrophizing-mediates-the-relationship-between-trait-happiness-and-depressive-symptoms-in-individuals-with-current-pain
#5
Patrick Tran, John A Sturgeon, Aneesha Nilakantan, Alyssa Foote, Sean Mackey, Kevin Johnson
Objective: There is an extensive relationship between chronic pain and depression; however, there is less research examining whether pain-specific factors, such as pain intensity, predict depression, above and beyond the role of normative factors, such as positive emotions. The current study characterized the independent contributions of pain intensity, pain catastrophizing, and a trait measure of happiness to self-rated depressive symptoms. Methods: We recruited and enrolled 70 volunteers across 3 groups of participants: two groups of patients with current low back pain (one group on opioids and one group opioid-naïve), and individuals in a methadone maintenance treatment program...
December 2017: Journal of Applied Biobehavioral Research
https://www.readbyqxmd.com/read/29456274/maintaining-disorder-the-micropolitics-of-drugs-policy-in-iran
#6
Maziyar Ghiabi
This article analyses the ways in which the state 'treats' addiction among precarious drug (ab)users in Iran. While most Muslim-majority as well as some Western states have been reluctant to adopt harm reduction measures, the Islamic Republic of Iran has done so on a nationwide scale and through a sophisticated system of welfare intervention. Additionally, it has introduced devices of management of 'addiction' (the 'camps') that defy statist modes of punishment and private violence. What legal and ethical framework has this new situation engendered? And what does this new situation tell us about the governmentality of the state? Through a combination of historical analysis and ethnographic fieldwork, the article analyses the paradigm of government of the Iranian state with regard to disorder as embodied by the lives of poor drug (ab)users...
2018: Third World Quarterly
https://www.readbyqxmd.com/read/29455413/influence-of-abo-blood-type-on-the-outcome-after-non-aneurysmal-subarachnoid-hemorrhage
#7
Daniel Dubinski, Sae-Yeon Won, Bedjan Behmanesh, Sepide Kashefiolasl, Christof Geisen, Volker Seifert, Christian Senft, Juergen Konczalla
BACKGROUND: In patients with non-aneurysmal subarachnoid hemorrhage (NA-SAH), the etiology is unknown and the bleeding source remains unidentified. However, the ABO blood type system has a profound role in patient's hemostasis and thrombosis. To date, the aspect of ABO blood type in incidence, clinical course, and outcome after NA-SAH has not been investigated. METHODS: In this retrospective analysis, 81 patients with non-traumatic and non-aneurysmal subarachnoid hemorrhage treated between 2010 and 2014 at the author's institution were included...
February 17, 2018: Acta Neurochirurgica
https://www.readbyqxmd.com/read/29455062/enhanced-contraception-of-canine-zona-pellucida-3-dna-vaccine-via-targeting-dec-205-in-mice
#8
Ying Wang, Beibei Zhang, Jinyao Li, Adila Aipire, Yijie Li, Fuchun Zhang
Zona pellucida 3 (ZP3) is a potential antigen for the development of contraceptive vaccines to control animal population. In this study, we designed a canine ZP3 (CZP3) DNA vaccine through targeting DEC-205 (named as pcD-scFv-CZP3c) and investigated its contraceptive effect in mice. Female BALB/c mice were intramuscularly immunized 3 times at 2 weeks intervals. After immunization, humoral and cellular immune responses were detected by ELISA and flow cytometry. The results showed that pcD-CZP3 and pcD-scFv-CZP3c induced CZP3-specific antibody (Ab) responses both in serum and vaginal secretions compared to pcDNA3...
February 9, 2018: Theriogenology
https://www.readbyqxmd.com/read/29454169/farmyard-manure-alone-and-combined-with-immobilizing-amendments-reduced-cadmium-accumulation-in-wheat-and-rice-grains-grown-in-field-irrigated-with-raw-effluents
#9
Muhammad Zia Ur Rehman, Muhammad Rizwan, Hinnan Khalid, Shafaqat Ali, Asif Naeem, Balal Yousaf, Guijian Liu, Muhammad Sabir, Muhammad Farooq
Cadmium (Cd) stress is a serious concern in agricultural soils worldwide whereas little is known about the impact of farmyard manure (FYM) alone or combined with limestone, lignite and biochar on Cd concentrations in plants. Wheat was grown in Cd-contaminated field amended with control (T 1 ), FYM @ 0.1% (T 2 ), FYM + limestone @ 0.05% each (T 3 ), FYM + lignite @ 0.05% each (T 4 ), FYM + biochar @ 0.05% each (T 5 ) and subsequent rice was grown without additional use of amendments. Soil application of amendments increased straw and grain yield and thousand grain weight being maximum in FYM + limestone treatment...
February 8, 2018: Chemosphere
https://www.readbyqxmd.com/read/29454151/humoral-response-to-john-cunningham-virus-during-pregnancy-in-multiple-sclerosis
#10
M Saraste, S Atula, K Hedman, S Hurme, A Jalkanen, M Sneck, H-M Surcel, A H Maghzi, L Airas
BACKGROUND: Pregnancy induces an immunosuppressive state in the mother to ensure immunological acceptance of the foetus. Impairment of cell-mediated immune responses may render the mother susceptible to intracellular pathogens. It is not presently known whether pregnancy alters the immunosurveillance for John Cunningham virus (JCV), an opportunistic pathogen associated with natalizumab treatment for multiple sclerosis (MS). OBJECTIVE: To evaluate whether the humoral immune response to JCV is altered during pregnancy among MS patients and healthy controls to get insight to potential pregnancy-induced alterations related to immune response to JCV during pregnancy...
February 9, 2018: Multiple Sclerosis and related Disorders
https://www.readbyqxmd.com/read/29453752/satisfied-patients-after-shoulder-arthrodesis-for-brachial-plexus-lesions-even-after-20-years-of-follow-up
#11
M A J van der Lingen, S G C J de Joode, M G M Schotanus, B Grimm, F A van Nie, L A W M Speth, S K Samijo
PURPOSE: Patients with an upper brachial plexus lesion can suffer from dysfunction, joint deformities and instability of the shoulder. The goal of this study was to determine pain, shoulder function, patient satisfaction and muscle strength in shoulder arthrodesis in patients with an upper brachial plexus lesion more than 15 years after surgery. METHODS: We retrospectively studied 12 patients with a brachial plexus lesion of mean age 46 years (27-61). At a mean of 19...
February 16, 2018: European Journal of Orthopaedic Surgery & Traumatology: Orthopédie Traumatologie
https://www.readbyqxmd.com/read/29453474/fingerprints-as-an-alternative-method-to-determine-abo-and-rh-blood-groups
#12
Sonam Chaudhary, Sajana Deuja, Munna Alam, Poonam Karmacharya, Monami Mondal
INTRODUCTION: Blood grouping is conventionally done with invasive method by taking blood samples. The objective of this study is to determine blood group with uninvasive procedure by taking fingerprints of the participants and know the associations between their fingerprints and blood groups. METHODS: Seven hundred participants of both genders with no any age limitation from Manipal Teaching Hospital and Manipal College of Medical Sciences were randomly selected...
October 2017: JNMA; Journal of the Nepal Medical Association
https://www.readbyqxmd.com/read/29453391/diffusion-mechanism-in-the-sodium-ion-battery-material-sodium-cobaltate
#13
T J Willis, D G Porter, D J Voneshen, S Uthayakumar, F Demmel, M J Gutmann, M Roger, K Refson, J P Goff
High performance batteries based on the movement of Li ions in Li x CoO 2 have made possible a revolution in mobile electronic technology, from laptops to mobile phones. However, the scarcity of Li and the demand for energy storage for renewables has led to intense interest in Na-ion batteries, including structurally-related Na x CoO 2 . Here we have determined the diffusion mechanism for Na 0.8 CoO 2 using diffuse x-ray scattering, quasi-elastic neutron scattering and ab-initio molecular dynamics simulations, and we find that the sodium ordering provides diffusion pathways and governs the diffusion rate...
February 16, 2018: Scientific Reports
https://www.readbyqxmd.com/read/29453281/the-pi3k%C3%AE-selective-inhibitor-idelalisib-minimally-interferes-with-immune-effector-function-mediated-by-rituximab-or-obinutuzumab-and-significantly-augments-b-cell-depletion-in-vivo
#14
Adam Palazzo, Sylvia Herter, Laura Grosmaire, Randy Jones, Christian R Frey, Florian Limani, Marina Bacac, Pablo Umana, Robert J Oldham, Michael J E Marshall, Kerry L Cox, Anna H Turaj, Mark S Cragg, Christian Klein, Matthew J Carter, Stacey Tannheimer
Idelalisib is a highly selective oral inhibitor of PI3Kδ indicated for the treatment of patients with relapsed chronic lymphocytic leukemia in combination with rituximab. Despite additive clinical effects, previous studies have paradoxically demonstrated that targeted therapies potentially negatively affect anti-CD20 mAb effector mechanisms. To address these potential effects, we investigated the impact of PI3Kδ inhibition by idelalisib on the effector mechanisms of rituximab and obinutuzumab. At clinically relevant concentrations, idelalisib minimally influenced rituximab- and obinutuzumab-mediated Ab-dependent cellular cytotoxicity and phagocytosis on human lymphoma cell lines, while maintaining the superiority of obinutuzumab-mediated Ab-dependent cellular cytotoxicity...
February 16, 2018: Journal of Immunology: Official Journal of the American Association of Immunologists
https://www.readbyqxmd.com/read/29452319/-white-cord-syndrome-of-acute-hemiparesis-after-posterior-cervical-decompression-and-fusion-for-chronic-cervical-stenosis
#15
Prince Antwi, Ryan Grant, Gregory Kuzmik, Khalid Abbed
BACKGROUND: "White cord syndrome" is a very rare condition thought to be the result of acute reperfusion of chronically ischemic areas of the spinal cord. Its hallmark is the presence of intramedullary hyperintense signal on T2-weighted MRI sequences in a patient with unexplained neurologic deficits following a spinal cord decompression. The syndrome is rare and has been reported previously in two patients following anterior cervical decompression and fusion. CASE DESCRIPTION: Here, we report an additional case of this complication in a 68-year-old man who developed acute left-sided hemiparesis after posterior cervical decompression and fusion for cervical spondylotic myelopathy...
February 13, 2018: World Neurosurgery
https://www.readbyqxmd.com/read/29451981/high-performance-anion-exchange-and-hydrophilic-interaction-liquid-chromatography-approaches-for-comprehensive-mass-spectrometry-based-characterization-of-the-n-glycome-of-a-recombinant-human-erythropoietin
#16
Zoltan Szabo, James R Thayer, Dietmar Reusch, Yury Agroskin, Rosa Viner, Jeff Rohrer, Sachin P Patil, Michael Krawitzky, Andreas Huhmer, Nebojsa Avdalovic, Shaheer H Khan, Yan Liu, Christopher Pohl
Comprehensive characterization of the N-glycome of a therapeutic is challenging because glycans may harbor numerous modifications (e.g. phosphorylation, sulfation, sialic acids with possible O-acetylation). The current report presents a comparison of two chromatographic platforms for the comprehensive characterization of a recombinant human erythropoietin (rhEPO) N-glycome. The two platforms include a common workflow based on 2-AB-derivatization and hydrophilic interaction chromatography (HILIC) and a native N-linked glycan workflow employing high performance anion exchange (HPAE) chromatography...
February 16, 2018: Journal of Proteome Research
https://www.readbyqxmd.com/read/29451787/effect-of-methyl-substitution-on-the-n-h%C3%A2-%C3%A2-%C3%A2-o-interaction-in-complexes-of-pyrrole-with-water-methanol-and-dimethyl-ether-matrix-isolation-infrared-spectroscopy-and-ab-initio-computational-studies
#17
Shubhra Sarkar, Nagarajan Ramanathan, Kalyanasundaram Sundararajan
Hydrogen bonded interactions of pyrrole with water and methanol have been studied using matrix isolation infrared spectroscopy and compared with the calculation performed on dimethyl ether. Computations carried out at MP2/aug-cc-pVDZ level of theory yielded two minima for the pyrrole-water and pyrrole-methanol complexes. The global and local minima correspond to the N-H∙∙∙O and O-H∙∙∙π complexes, respectively, where the N-H group of pyrrole interacts with oxygen of water/methanol and O-H of water and methanol interacts with the π cloud of pyrrole...
February 16, 2018: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/29451739/stacking-interactions-of-heterocyclic-drug-fragments-with-protein-amide-backbones
#18
Andrea N Bootsma, Steven Edge Wheeler
Stacking interactions can be important enthalpic contributors to drug binding. Among the less well-studied stacking interactions are those occurring between an arene and the π-face of an amide group. Given the ubiquity of heterocycles in drugs, combined with the abundance of amides in the protein backbone, optimizing these non-covalent interactions can provide a potential route to enhanced drug binding. Previously, Diederich et al. (ChemMedChem 2013, 8, 397-404) studied stacked dimers of a model amide with a set of 18 heterocycles, showing that computed interaction energies correlate with the dipole moments of the heterocycles and providing guidelines for the optimization of these interactions...
February 16, 2018: ChemMedChem
https://www.readbyqxmd.com/read/29451581/tautomerism-and-electronic-spectroscopy-of-protonated-1-and-2-aminonaphthalene
#19
Jennifer A Noble, Michel Broquier, Gilles Grégoire, Satchin Soorkia, Gustavo Pino, Ernesto Marceca, Claude Dedonder-Lardeux, Christophe Jouvet
Experimental and theoretical investigations of the excited states of protonated 1- and 2-aminonaphthalene are presented. The electronic spectra are obtained by laser induced photofragmentation of the ions captured in a cold ion trap. Using ab initio calculations, the electronic spectra can be assigned to different tautomers which have the proton on the amino group or on the naphthalene moiety. It is shown that the tautomer distribution can be varied by changing the electrospray source conditions, favoring either the most stable form in solution (amino protonation) or that in the gas phase (aromatic ring protonation)...
February 16, 2018: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/29451354/are-we-underestimating-the-quality-of-aviremic-hepatitis-c-positive-kidneys-time-to-reconsider
#20
L Sibulesky, C E Kling, C Blosser, C K Johnson, A P Limaye, R Bakthavatsalam, N Leca, J D Perkins
KDRI introduced in 2009 included Hepatitis C serologic but not viremic status of the donors. With NAT testing now being mandatory, further evaluation of these donors is possible. We conducted a retrospective matched case-control analysis of adult deceased donor kidney transplants performed between 12/5/2014 to 12/31/2016 with the KDRI score and HCV Ab and NAT testing status obtained from UNOS database. The 205 aviremic Hep C Ab+ NAT - kidney transplants were compared to KDRI matched control kidneys that were Hep C Ab-NAT-...
February 16, 2018: American Journal of Transplantation
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