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https://www.readbyqxmd.com/read/28722399/bias-free-chemically-diverse-test-sets-from-machine-learning
#1
Ellen Swann, Michael Fernandez, Michelle L Coote, Amanda S Barnard
Current benchmarking methods in quantum chemistry rely on databases that are built using a chemist's intuition. It is not fully understood how diverse or representative these databases truly are. Multivariate statistical techniques like archetypal analysis and K-means clustering have previously been used to summarise large sets of nanoparticles however molecules are more diverse and not as easily characterised by descriptors. In this work we compare three sets of descriptors based on the one-, two- and three-dimensional structure of a molecule...
July 19, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28721951/recording-characteristics-of-electrical-impedance-myography-needle-electrodes
#2
Hyeuknam Kwon, Seward B Rutkove, Benjamin Sanchez
OBJECTIVE: The neurology and physiatry community need improved tools for the evaluation of skeletal muscle condition. Here, we evaluate needle electrical impedance myography (EIM), a new minimally invasive approach to determine muscle status that could ultimately become a bedside tool for the assessment of neuromuscular disorders. APPROACH: We design and study the recording characteristics of tetrapolar EIM needle electrodes combining theory and finite element model simulations...
July 19, 2017: Physiological Measurement
https://www.readbyqxmd.com/read/28721701/challenges-of-connectedness-in-personal-recovery-for-rural-mothers-with-mental-illness
#3
Rochelle Helena Hine, Darryl Maybery, Melinda Jane Goodyear
Social connection is a fundamental human need, but challenging for individuals with characteristics that are socially stigmatized. Parenting with mental illness presents obstacles, as well as opportunities, for connection. In the present study, we examined connectedness within a personal recovery paradigm for rural mothers with a mental illness. In-depth interviews with 17 mothers with a mental illness, utilizing constructivist grounded theory, resulted in six categories of meaning, including 'yearning for connection', 'connecting intensely', 'encountering rejection and exclusion', 'choosing isolation', 'being known', and 'finding peers/helping others'...
July 18, 2017: International Journal of Mental Health Nursing
https://www.readbyqxmd.com/read/28721480/intermittent-and-daily-smokers-subjective-responses-to-smoking
#4
Saul Shiffman, Lauren Terhorst
RATIONALE: One third of US smokers are intermittent smokers (ITS) who do not smoke daily. Unlike daily smokers (DS), whose smoking is negatively reinforced by withdrawal relief, ITS may be motivated by immediate positive reinforcement. In contrast, incentive salience theory posits hypothesis that "liking" of drug effects fades in established users, such as DS. OBJECTIVE: This study aims to compare ITS' and DS' hedonic responses to smoking. METHODS: Participants were 109 ITS (smoking 4-27 days/month) and 52 DS (smoking daily 5-25 cigarettes/day), aged ≥21, smoking ≥3 years, and not quitting smoking...
July 18, 2017: Psychopharmacology
https://www.readbyqxmd.com/read/28720270/cancer-through-black-eyes-the-views-of-uk-based-black-men-towards-cancer-a-constructivist-grounded-theory-study
#5
Betselot Mulugeta, Susan Williamson, Rob Monks, Thomas Hack, Kinta Beaver
PURPOSE: Little is known about black African (BA) and black African-Caribbean (BAC) men's views towards cancer; yet culture and acculturation can contribute to the way in which people understand, explain and develop their attitudes towards cancer. Hence, cancer prevention and early detection strategies may not be sensitive to United Kingdom (UK)-based black men's views, affecting their awareness of risk factors and early detection services. This study explored the views of UK-based BA and BAC men towards cancer...
August 2017: European Journal of Oncology Nursing: the Official Journal of European Oncology Nursing Society
https://www.readbyqxmd.com/read/28719285/trial-of-a-novel-intervention-to-improve-multiple-food-hygiene-behaviors-in-nepal
#6
Om Prasad Gautam, Wolf-Peter Schmidt, Sandy Cairncross, Sue Cavill, Valerie Curtis
AbstractIn this study, we report on the results of a trial of an intervention to improve five food hygiene behaviors among mothers of young children in rural Nepal. This novel intervention targeted five behaviors; cleanliness of serving utensils, handwashing with soap before feeding, proper storage of cooked food, and thorough reheating and water treatment. Based on formative research and a creative process using the Behavior-Centered Design approach, an innovative intervention package was designed and delivered over a period of 3 months...
June 2017: American Journal of Tropical Medicine and Hygiene
https://www.readbyqxmd.com/read/28718759/qualitative-investigation-of-the-wellness-recovery-action-plan-in-a-uk-nhs-crisis-care-setting
#7
Michael Ashman, Vanessa Halliday, Joseph G Cunnane
Crisis theory suggests that in addition to presenting a threat to mental well-being, crises are also opportunities where successful interventions can lead to successful outcomes. UK mental health crisis teams aim to reduce hospital admission by treating people at home and by building resilience and supporting learning from crisis, yet data on repeat crisis episodes suggest this could be improved. This qualitative study sought to explore the Wellness Recovery Action Plan (WRAP) as a means of supporting resilience-building and maximising the opportunity potential of crisis...
July 2017: Issues in Mental Health Nursing
https://www.readbyqxmd.com/read/28717137/phonon-surface-scattering-and-thermal-energy-distribution-in-superlattices
#8
Kartik Kothari, Martin Maldovan
Thermal transport at small length scales has attracted significant attention in recent years and various experimental and theoretical methods have been developed to establish the reduced thermal conductivity. The fundamental understanding of how phonons move and the physical mechanisms behind nanoscale thermal transport, however, remains poorly understood. Here we move beyond thermal conductivity calculations and provide a rigorous and comprehensive physical description of thermal phonon transport in superlattices by solving the Boltzmann transport equation and using the Beckman-Kirchhoff surface scattering theory with shadowing to precisely describe phonon-surface interactions...
July 17, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28717122/disentangling-environmental-and-spatial-effects-on-phylogenetic-structure-of-angiosperm-tree-communities-in-china
#9
Hong Qian, Shengbin Chen, Jin-Long Zhang
Niche-based and neutrality-based theories are two major classes of theories explaining the assembly mechanisms of local communities. Both theories have been frequently used to explain species diversity and composition in local communities but their relative importance remains unclear. Here, we analyzed 57 assemblages of angiosperm trees in 0.1-ha forest plots across China to examine the effects of environmental heterogeneity (relevant to niche-based processes) and spatial contingency (relevant to neutrality-based processes) on phylogenetic structure of angiosperm tree assemblages distributed across a wide range of environment and space...
July 17, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28715638/marcus-theory-of-ion-pairing
#10
Santanu Roy, Marcel D Baer, Christopher J Mundy, Gregory K Schenter
We present a theory for ion pair dissociation and association, motivated by the concepts of the Marcus theory of electron transfer. Despite the extensive research on ion-pairing in many chemical and biological processes, much can be learned from the exploration of collective reaction coordinates. To this end, we explore two reaction coordinates, ion pair distance and coordination number. The study of the correlation between these reaction coordinates provides a new insight into the mechanism and kinetics of ion pair dissociation and association in water...
July 17, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28715635/redox-potentials-from-ab-initio-molecular-dynamics-and-explicit-entropy-calculations-application-to-transition-metals-in-aqueous-solution
#11
Miguel A Caro, Olga Lopez-Acevedo, Tomi Laurila
We present a complete methodology to consistently estimate redox potentials strictly from first principles, without any experimental input. The methodology is based on (i) ab initio molecular dynamics (MD) simulations, (ii) all-atom explicit solvation, (iii) the two-phase thermodynamic (2PT) model and (iv) the use of electrostatic potentials as references for the absolute electrochemical scale. We apply the approach presented to compute reduction potentials of the following redox couples: Cr(+2/+3), V(+2/+3), Ru(NH3)6(+2/+3), Sn(+2/+4), Cu(+1/+2), FcMeOH(0/+1) and Fe(+2/+3) (in aqueous solution) and Fc(0/+1) (in acetonitrile)...
July 17, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28715606/enzymatic-mechanisms-of-biological-magnetic-sensitivity
#12
Ulyana G Letuta, Vitaly L Berdinskiy, Chikako Udagawa, Yoshifumi Tanimoto
Primary biological magnetoreceptors in living organisms is one of the main research problems in magnetobiology. Intracellular enzymatic reactions accompanied by electron transfer have been shown to be receptors of magnetic fields, and spin-dependent ion-radical processes can be a universal mechanism of biological magnetosensitivity. Magnetic interactions in intermediate ion-radical pairs, such as Zeeman and hyperfine (HFI) interactions, in accordance with proposed strict quantum mechanical theory, can determine magnetic-field dependencies of reactions that produce biologically important molecules needed for cell growth...
July 17, 2017: Bioelectromagnetics
https://www.readbyqxmd.com/read/28714906/effect-of-alkali-metal-atoms-doping-on-structural-and-nonlinear-optical-properties-of-the-gold-germanium-bimetallic-clusters
#13
Xiaojun Li, Shuna Li, Hongjiang Ren, Juxiang Yang, Yongqiang Tang
A new series of alkali-based complexes, AM@GenAu (AM = Li, Na, and K), have been theoretically designed and investigated by means of the density functional theory calculations. The geometric structures and electronic properties of the species are systematically analyzed. The adsorption of alkali metals maintains the structural framework of the gold-germanium bimetallic clusters, and the alkali metals prefer energetically to be attached on clusters' surfaces or edges. The high chemical stability of Li@Ge12Au is revealed by the spherical aromaticity, the hybridization between the Ge atoms and Au-4d states, and delocalized multi-center bonds, as well as large binding energies...
July 17, 2017: Nanomaterials
https://www.readbyqxmd.com/read/28714571/domestication-and-fitness-in-the-wild-a-multivariate-view
#14
Jarle Tufto
Domesticated species continually escaping and interbreeding with wild relatives impose a migration load on wild populations. As domesticated stocks become increasingly different as a result of artificial and natural selection in captivity, fitness of escapees in the wild is expected to decline, reducing the effective rate of migration into wild populations. Recent theory suggest that this may alleviate and eventually eliminate the resulting migration load. I develop a multivariate model of trait and wild fitness evolution resulting from the joint effects of artificial and natural selection in the captive environment...
July 17, 2017: Evolution; International Journal of Organic Evolution
https://www.readbyqxmd.com/read/28713522/the-effect-of-motivational-interviewing-based-intervention-using-self-determination-theory-on-promotion-of-physical-activity-among-women-in-reproductive-age-a-randomized-clinical-trial
#15
Seyed Saeed Mazloomy Mahmoodabad, Nooshin Rouhani Tonekaboni, Rabiollah Farmanbar, Hossein Fallahzadeh, Tahereh Kamalikhah
BACKGROUND: Physical activity (PA) prevents chronic diseases. Self-determination theory (SDT) provides a useful framework to understand the nature of motivational interviewing (MI). OBJECTIVE: This study aimed to determine the effect of MI-based intervention using SDT on the promotion of PA among women in reproductive age. METHODS: Seventy women in reproductive age were selected by clustering sampling method for this randomized controlled trial...
May 2017: Electronic Physician
https://www.readbyqxmd.com/read/28712604/-sometimes-you-feel-like-the-freak-show-a%C3%A2-qualitative-assessment-of-emergency-care-experiences-among-transgender-and-gender-nonconforming-patients
#16
Elizabeth A Samuels, Chantal Tape, Naomi Garber, Sarah Bowman, Esther K Choo
STUDY OBJECTIVE: Transgender, gender-variant, and intersex (trans) people have decreased access to care and poorer health outcomes compared with the general population. Little has been studied and documented about such patients' emergency department (ED) experiences and barriers to care. Using survey and qualitative research methods, this study aims to identify specific areas for improvement and generate testable hypotheses about the barriers and challenges for trans individuals needing acute care...
July 13, 2017: Annals of Emergency Medicine
https://www.readbyqxmd.com/read/28711038/accurate-spectroscopic-characterization-of-the-hoc-o-o-radical-a-route-toward-its-experimental-identification
#17
Cristina Puzzarini, Malgorzata Biczysko, Kirk A Peterson, Joseph S Francisco, Roberto Linguerri
A set of accurate spectroscopic parameters for the detection of the atmospherically important HOC(O)O radical has been obtained by means of state-of-the-art ab initio computations. These include advanced coupled cluster treatments, involving both standard and explicitly correlated approaches, to correctly account for basis set incompleteness and core-valence effects. Geometric parameters for the X̃(2)A(') and Ã(2)A('') states and, for the ground state only, vibrationally corrected rotational constants including quartic and sextic centrifugal distortion terms are reported...
July 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28709927/determining-the-distribution-of-fitness-effects-using-a-generalized-beta-burr-distribution
#18
Paul Joyce, Zaid Abdo
In Beisel et al. (2007), a likelihood framework, based on extreme value theory (EVT), was developed for determining the distribution of fitness effects for adaptive mutations. In this paper we extend this framework beyond the extreme distributions and develop a likelihood framework for testing whether or not extreme value theory applies. By making two simple adjustments to the Generalized Pareto Distribution (GPD) we introduce a new simple five parameter probability density function that incorporates nearly every common (continuous) probability model ever used...
July 12, 2017: Theoretical Population Biology
https://www.readbyqxmd.com/read/28709871/protein-rna-complexation-driven-by-the-charge-regulation-mechanism
#19
Fernando Luís Barroso da Silva, Philippe Derreumaux, Samuela Pasquali
Electrostatic interactions play a pivotal role in many (bio)molecular association processes. The molecular organization and function in biological systems are largely determined by these interactions from pure Coulombic contributions to more peculiar mesoscopic forces due to ion-ion correlation and proton fluctuations. The latter is a general electrostatic mechanism that gives attraction particularly at low electrolyte concentrations. This charge regulation mechanism due to titrating amino acid and nucleotides residues is discussed here in a purely electrostatic framework...
July 11, 2017: Biochemical and Biophysical Research Communications
https://www.readbyqxmd.com/read/28709656/analyses-of-integrated-aircraft-cabin-contaminant-monitoring-network-based-on-kalman-consensus-filter
#20
Rui Wang, Yanxiao Li, Hui Sun, Zengqiang Chen
The modern civil aircrafts use air ventilation pressurized cabins subject to the limited space. In order to monitor multiple contaminants and overcome the hypersensitivity of the single sensor, the paper constructs an output correction integrated sensor configuration using sensors with different measurement theories after comparing to other two different configurations. This proposed configuration works as a node in the contaminant distributed wireless sensor monitoring network. The corresponding measurement error models of integrated sensors are also proposed by using the Kalman consensus filter to estimate states and conduct data fusion in order to regulate the single sensor measurement results...
July 11, 2017: ISA Transactions
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