Anisotropic molecular coarse-graining by force and torque matching with neural networks

We develop a machine-learning method for coarse-graining condensed-phase molecular systems using anisotropic particles. The method extends currently available high-dimensional neural network potentials by addressing molecular anisotropy. We demonstrate the flexibility of the method by parametrizing single-site coarse-grained models of a rigid small molecule (benzene) and a semi-flexible organic semiconductor (sexithiophene), attaining structural accuracy close to the all-atom models for both molecules at considerably lower computational expense. The machine-learning method of constructing the coarse-grained potential is shown to be straightforward and sufficiently robust to capture anisotropic interactions and many-body effects. The method is validated through its ability to reproduce the structural properties of the small molecule's liquid phase and the phase transitions of the semi-flexible molecule over a wide temperature range.Comment: 13 pages + 8 pages supplementary material, 13 figure

A historical review of disgust

Although disgust was identified as a basic emotion 125 years ago (Darwin, 1965), no psychological theory has focused on disgust as a key concept. Although many prominent scientists such as Freud, Darwin, and Ma/son have addressed the topic of disgust in their research, none have focused solely on the causes and consequences of disgust. The purpose of this paper is to evaluate the literature concerning disgust and to demonstrate how disgust is a meaningful concept worthy of major focus in psychological research, theories, and application

MURE : MCNP Utility for Reactor Evolution - Description of the methods, first applications and results

PACSInternational audienc

Wilsonian Proof for Renormalizability of N=1/2 Supersymmetric Field Theories

We provide Wilsonian proof for renormalizability of four-dimensional quantum field theories with ${\cal N}=1/2$ supersymmetry. We argue that the non-hermiticity inherent to these theories permits assigning noncanonical scaling dimension both for the Grassman coordinates and superfields. This reassignment can be done in such a way that the non(anti)commutativity parameter is dimensionless, and then the rest of the proof ammounts to power counting. The renormalizability is also stable against adding standard four-dimensional soft-breaking terms to the theory. However, with the new scaling dimension assignments, some of these terms are not just relevant deformations of the theory but become marginal.Comment: 10 pages, no figure, v2: minor correctio

Biological observations in the marginal ice zone of the East Greenland Sea

The distribution of nutrients, phytoplankton and zooplankton was investigated during summer, 1983 in the marginal ice zone of the East Greenland Sea. Nutrient levels, especially inorganic nitrogen, were extremely low, and probably limited the growth of phytoplankton during this period. An ammonium maximum at the base of the euphotic zone, generally around 50 m, was found repeatedly and appeared to be controlled by active nitrogen regeneration and decreased ammonium uptake at low light levels. Chlorophyll a levels were elevated at the ice-edge, but were even higher in an area influenced by an eddy. Species of zooplankton were accurate indicators of the origin of the two major water masses in this area, and zooplanktonic biomass was similar to other polar regions. Calculations of their impact on phytoplankton distributions indicated that grazing losses resulting from ingestion by large copepads may have been small. The dynamics associated with mesoscale eddies appear to be important in introducing new nitrogen into the euphotic zone and structuring the distribution of plant biomass at the ice-edge of the East Greenland Sea

\u3cem\u3eLeptodactylus silvanimbus\u3c/em\u3e (Amphibia: Anura: Leptodactylidae): Natural History Notes, Advertisement Call, and Relationships

In July 1995, we visited two of the three previously known localities for Leprodactylus silvanimbus in Departamento de Ocotepeque, Honduras. We found a new breeding site for the species, recorded its advertisement call, and collected and observed its adults and larvae. The purpose of this paper is to present the results of these new findings and to comment on the relationships L. silvanimbus

Simvastatin preserves myocardial perfusion and coronary microvascular permeability in experimental hypercholesterolemia independent of lipid lowering

AbstractObjectivesThis study was designed to assess the lipid-independent effects of simvastatin on myocardial perfusion (MP) and coronary microvascular permeability index (PI) at baseline and during episodes of increased cardiac demand in experimental hypercholesterolemia.BackgroundSimvastatin preserves coronary endothelial function in experimental hypercholesterolemia independent of its lipid-lowering effect. However, the functional significance of this observation is unknown.MethodsPigs were randomized to three groups: normal diet (N), high-cholesterol diet (HC) and HC diet plus simvastatin (HC+S) for 12 weeks. Subsequently, cardiac electron beam computed tomography was performed before and during intravenous infusion of adenosine and dobutamine, and MP and PI were calculated.ResultsTotal and low density lipoprotein cholesterol levels were similarly and significantly increased in HC and HC+S animals compared with N. Basal MP was similar in all groups. Myocardial perfusion significantly increased in response to either adenosine or dobutamine in N and HC+S animals. Dobutamine also significantly increased MP in HC animals. However, the changes of MP in response to either drug were significantly lower in the HC group compared with the other two groups (p < 0.01 for adenosine and p < 0.05 for dobutamine vs. N and HC+S). Basal PI was similar in all groups and was not altered by either drug in N and HC+S animals. In contrast, PI significantly increased in HC pigs during infusion of either adenosine (p < 0.001) or dobutamine (p < 0.05).ConclusionsThese findings demonstrate that chronic administration of simvastatin preserves myocardial perfusion response and coronary microvascular integrity during cardiac stress in experimental hypercholesterolemia independent of lipid lowering

KONSTRUKCIJA I MEHANIČKA CJELOVITOST BUŠOTINA ZA UTISKIVANJE CO2

Geologic Sequestration (GS) is part of a process known as “carbon capture and storage (CCS)” and represents the process of injecting CO2, into deep subsurface rock formations for long-term storage. For injecting of CO2 existing wells are used as well as new drilled wells. A well represents the most likely route for leakage of CO2 from geologic carbon sequestration. Maintaining mechanical integrity helps prevent the well and wellbore from becoming conduits for CO2 migration out of the injection zone. The typical components of a CO2 injection well are casing, tubing, cement, and packer. These components are relevant for maintaining mechanical integrity and ensuring CO2 does not migrate upwards from the injection zone into underground source of drinking water (USDW); therefore helping to ensure zonal isolation of the injected carbon dioxide. In order to have the safe underground storage of CO2 well integrity considerations should be present during all phases of well life including design phase, drilling, completion, injection, workover (service) and abandonment. The paper describes well design, well integrity and mechanical integrity tests (MITs) as a means of measuring the adequacy of the construction of the injection well and as a way to detect problems within the well system.Geološko skladištenje (GS) kao dio procesa “kaptiranje i skladištenje ugljičnog dioksida (CS)” predstavlja proces utiskivanja CO2 u duboko zaliježuće stijene radi trajnog skladištenja. U tu svrhu koriste se postojeće bušotine, ali se izrađuju i nove bušotine. Bušotina predstavlja najvjerojatniji put za migraciju CO2 iz stijena u kojima je on uskladišten. Održavanjem mehaničkog integriteta bušotine onemogućava se da bušotina i njen prstenasti prostor postanu putovi migracije CO2 iz utisne zone prema površini. Osnovne komponente bušotine za utiskivanje CO2 su: kolona zaštitnih cijevi, tubing, cementni kamen i paker. Ove komponente su bitne za održavanje mehaničkog integriteta i sprječavanje vertikalne migracije CO2 iz utisne zone u stijene koje sadrže pitku vodu (USDW) jer pomažu da se izolira zona (naslage stijena) u koju je ugljični dioksid utisnut. Radi postizanja sigurnog uskladištenja CO2 u podzemlju, integritet bušotine treba sagledati tijekom svih faza u radnom vijeku bušotine od planiranja, preko bušenja, opremanja, utiskivanja, održavanja (remonta) sve do trajnog napuštanja bušotine. U radu se opisuju konstrukcija utisne bušotine, cjelovitost bušotine te navode testovi mehaničkog integriteta (MITs) kojima se određuje da li je primijenjena odgovarajuća konstrukcija utisne bušotine i otkrivaju problemi unutar kanala bušotine

Environmental, socio-demographic and behavioural determinants of malaria risk in the western Kenyan highlands: a case–control study

Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/73660/1/j.1365-3156.2009.02370.x.pd