A physically meaningful method for the comparison of potential energy functions

In the study of the conformational behavior of complex systems, such as proteins, several related statistical measures are commonly used to compare two different potential energy functions. Among them, the Pearson's correlation coefficient r has no units and allows only semi-quantitative statements to be made. Those that do have units of energy and whose value may be compared to a physically relevant scale, such as the root mean square deviation (RMSD), the mean error of the energies (ER), the standard deviation of the error (SDER) or the mean absolute error (AER), overestimate the distance between potentials. Moreover, their precise statistical meaning is far from clear. In this article, a new measure of the distance between potential energy functions is defined which overcomes the aforementioned difficulties. In addition, its precise physical meaning is discussed, the important issue of its additivity is investigated and some possible applications are proposed. Finally, two of these applications are illustrated with practical examples: the study of the van der Waals energy, as implemented in CHARMM, in the Trp-Cage protein (PDB code 1L2Y) and the comparison of different levels of the theory in the ab initio study of the Ramachandran map of the model peptide HCO-L-Ala-NH2.Comment: 30 pages, 7 figures, LaTeX, BibTeX. v2: A misspelling in the author's name has been corrected. v3: A new application of the method has been added at the end of section 9 and minor modifications have also been made in other sections. v4: Journal reference and minor corrections adde

Detection and phylogenetic analysis of Orf virus from sheep in Brazil: a case report

<p>Abstract</p> <p>Background</p> <p><it>Orf virus </it>(ORFV), the prototype of the genus <it>Parapoxvirus </it>(PPV), is the etiological agent of contagious ecthyma, a severe exanthematic dermatitis that afflicts domestic and wild small ruminants. Although South American ORFV outbreaks have occurred and diagnosed there are no South American PPV major membrane glycoprotein B2L gene nucleotide sequences available.</p> <p>Case presentation</p> <p>an outbreak of ovine contagious ecthyma in Midwest Brazil was investigated. The diagnosis was based on clinical examinations and molecular biology techniques. The molecular characterization of the virus was done using PCR amplification, cloning and DNA sequencing of the B2L gene. The phylogenetic analysis demonstrated a high degree of identity with ORFV strains, and the isolate was closest to the ORFV-India 82/04 isolate. Another Brazilian ORFV isolate, NE1, was sequenced for comparative analysis and also showed a high degree of identity with an Asian ORFV strain.</p> <p>Conclusion</p> <p>Distinct ORFV strains are circulating in Brazil. This is the first report on the phylogenetic analysis of an ORFV in South America.</p

Primary splenic angiosarcoma: a rare entity often associated with rupture and hemoperitoneum

Primary splenic angiosarcoma (PSA) is a rare neoplasm of vascular origin associated with aggressive behavior and poor prognosis. The clinical presentation is usually non-specific and is mostly characterized by a wasting disease with anemia and splenomegaly, mimicking a wide range of entities. The authors present the case of an 80-year-old woman with cardiovascular comorbidities with a 6-month history of weight loss, fatigue, weakness, pallor, and abdominal pain. The physical examination showed massive splenomegaly and pallor. After a thorough evaluation that ruled out lymphoproliferative diseases, the working diagnosis was a myelodysplastic disorder. A few days after discharge, she returned to the emergency room with severe abdominal pain, worsening fatigue, and a remarkable pallor. Point-of-care ultrasound showed free intraperitoneal fluid. Spleen rupture was confirmed by abdominal computed tomography (CT) scan, and an emergency laparotomy with splenectomy was performed. The postoperative period was uneventful, and the patient recovered in a few days. The histopathology confirmed the diagnosis of PSA and the patient was referred to an oncological center. Two months later staging CT demonstrated liver and peritoneal metastases, and despite the chemotherapy she died 6 months after the diagnosis

Research highlights from the 2018 European Respiratory Society International Congress: airway disease.

The annual European Respiratory Society (ERS) International Congress (held in Paris in 2018) was once again a platform for discussion of the highest-quality scientific research, cutting-edge techniques and innovative new therapies within the respiratory field. This article discusses only some of the high-quality research studies presented at this year's Congress, with a particular focus on airway diseases including asthma, chronic obstructive pulmonary disease (COPD), bronchiectasis and cough, as presented through Assembly 5 of the ERS (Airway Diseases: Asthma and COPD). The authors establish the key take-home messages of these studies, compare their findings and place them in the context of current understanding

Characteristics of mid-infrared PAH emission from star-forming galaxies selected at 250 μm in the North Ecliptic Pole field

Evolutionary properties of infrared (IR) luminous galaxies are important keys to understand dust-obscured star formation history and galaxy evolution. Based on near- to mid-IR imaging with nine continuous filters of the AKARI space telescope, we present the characteristics of dusty star-forming (SF) galaxies showing polycyclic aromatic hydrocarbon (PAH) features observed by the North Ecliptic Pole (NEP) wide field survey of AKARI and Herschel. All the sample galaxies from the AKARI/NEP-Wide data are selected based both on the Herschel/SPIRE 250 μm detection and optical spectroscopic redshift data. The physical modeling of spectral energy distribution (SED) using all available data points from u* to sub-mm 500 μm band, including WISE and PACS data where available, takes unique advantages of the continuous near- to mid-IR coverage, the reliable constraint on the far-IR peak, and spectroscopically determined accurate redshifts, as well as the energy balance principle by MAGPHYS. This enables us to derive physically meaningful and accurate total infrared luminosity and 8 μm (or PAH) luminosity consistently. Our sample galaxies are in the redshift range z < 1, and the majority of them appear to be normal SF/spiral populations showing PAH features near 8 μm. These SF galaxies showing PAHs in the mid-IR include various types, from quiescent to starbursts. Some of our sample show shortage of 8 μm luminosity compared to the total IR luminosity and this PAH deficit gets severe in more-luminous IR galaxies, suggesting PAH molecules in these galaxies are destroyed by a strong radiation field from the SF region or a large amount of cold dust in the interstellar medium. The specific SFR of our sample shows mass-dependent time evolution which is consistent with a downsizing evolutionary pattern

Orthogonal surface functionalization through bioactive vapor‐based polymer coatings

Reactive chemical vapor deposition (CVD) polymerization provides a substrate‐independent platform for effective functionalization of virtually any solid substrates, flat, or curved, even with complex geometries. This article reviews bioactive surface functionalization strategies based on CVD polymerization and highlights commonly used surface chemistries. These reactions include alkyne–azide “click” chemistry, reactions of active esters with amine, aldehydes/ketones with hydrazides and alkoxyamines, thiols with alkenes and alkynes and surface‐initiated atom transfer radical polymerization. The resulting biofunctional surface coatings can facilitate orthogonal immobilization of more than one type of ligand on a substrate. CVD polymer coatings with nanoscale thicknesses are widely applicable in biomedical applications and can be easily integrated into micro‐ and nanodevice fabrication. © 2014 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2014 , 131 , 40315.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/106951/1/app40315.pd