Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program

An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41). The interface includes energy gradients and is parallelized. For large molecules such as ubiquitin a reasonable speedup (up to a factor of six) is observed for up to 16 cores. The SCF convergence is greatly improved by PCM for proteins compared to the gas phase

BFKL approach and 2->5 MHV amplitude

We study MHV amplitude for the 2 -> 5 scattering in the multi-Regge kinematics. The Mandelstam cut correction to the BDS amplitude is calculated in the leading logarithmic approximation (LLA) and the corresponding remainder function is given to any loop order in a closed integral form. We show that the LLA remainder function at two loops for 2 -> 5 amplitude can be written as a sum of two 2 -> 4 remainder functions due to recursive properties of the leading order impact factors. We also make some generalizations for the MHV amplitudes with more external particles. The results of the present study are in agreement with all leg two loop symbol derived by Caron-Huot as shown in a parallel paper of one of the authors with collaborators.Comment: 24 pages, 17 figure

Lower variability of radionuclide activities in upland dairy products compared to soils and vegetation: Implication for environmental survey

Contamination of the environment by radionuclides is usually estimated using soil and grass sampling. However, radionuclides are often not homogeneously distributed in soils. In the alpine Mercantour region (Western Alps, France) a large heterogeneity in Chernobyl 137Cs deposition has been previously observed. Here we report additional 137Cs results together with new 90Sr and Pu data for soil, grass, milk, and cheese samples. The results show that radioisotopes from nuclear weapons tests fallout are more homogeneously distributed than Chernobyl 137Cs. Further, we observe that the 137Cs and 90Sr contents are less variable in milk samples than in grass or soil samples. This can be attributed to the homogenization effect of cow vagrancy during grazing. Hence milk seems to be a more robust sample than soil or grass to evaluate the extent of contamination on a regional scale. We explore this idea by comparing own unpublished 90Sr results and 90Sr results from the literature to establish the relationship between altitude of grazing and contamination of soil and milk for Western Europe. There is a significant positive correlation between soil contamination and altitude and an even closer correlation between milk 90Sr activity (A) and altitude (h): A = A0 + ek·h where A0 is the expected activity of milk sampled at sea level (A0 = 0.064 ± 0.014 Bq g-1 Ca) and h is the altitude of grazing, k being a constant (k = 0.95 × 10-3 ± 0.11 × 10-3 m-1 Bq g-1 Ca). The fact that there is less scattering in the relationship for the 90Srmilk-altitude than for 90Srsoil-altitude suggests, again, that milk is a well-suited sample for environmental survey. The relationship between the altitude of grazing and the 90Sr content of milk and cheese can also be used to assess the authenticity of dairy products. © 2006 Elsevier Ltd. All rights reserved

Mandelstam cuts and light-like Wilson loops in N=4 SUSY

We perform an analytic continuation of the two-loop remainder function for the six-point planar MHV amplitude in N=4 SUSY, found by Goncharov, Spradlin, Vergu and Volovich from the light-like Wilson loop representation. The remainder function is continued into a physical region, where all but two energy invariants are negative. It turns out to be pure imaginary in the multi-Regge kinematics, which is in an agreement with the predictions based on the Steinmann relations for the Regge poles and Mandelstam cut contributions. The leading term reproduces correctly the expression calculated by one of the authors in the BFKL approach, while the subleading term presents a result, that was not yet found with the use of the unitarity techniques. This supports the applicability of the Wilson loop approach to the planar MHV amplitudes in N=4 SUSY.Comment: 11 pages, 4 figure

Blood volume and orthostatic responses of men and women to a 13-day bedrest

Changes in blood volume during space flight are thought to contribute to decrements in postflight orthostatic function. The purpose of this study was to determine whether gender affects red cell mass and plasma volume during a short exposure to simulated microgravity, and whether gender differences in orthostatic tolerance ensure. Methods: Ten men (31.5 plus or minus 5.2 years, STD) and eleven normally menstruating women (33.3) plus or minus 6.0 STD) underwent 13 days of 6 degree head-down bedrest. Plasma volume (Iodine 125 labeled human serum albumin) and red cell mass (Carbon 51 labeled red blood cells) were measured before bedrest and on bedrest day 13. On the same days, orthostatic tolerance (OT) was determined as the maximal pressure during a presyncopalimited lower body negative pressure test. Results: Plasma volume (PV) and red cell mass (RCM) decreased in both groups with a greater PV decrease (P less than 0.05) in men (6.3 plus or minus 0.7 ml/kg) than in women (4.1 plus or minus 0.6 ml/kg). Decreases in red cell mass were similar (1.7 plus or minus 0.2 ml/kg in men and 1.7 plus or minus 0.2 ml/kg in women). OT was similar for men and women before bedrest (minus 78 plus or minus 6 mmHg in men versus minus 70 plus or minus 4 mmHg in women) and decreased by a similar degree (by an average of 11 mmHg in both groups) after bedrest. The changes in OT did not correlate with changes in plasma volume during bedrest (r(exp 2) = 0.002). Conclusion: Thus, although female hormones may protect PV during bedrest, they do no appear to offer an advantage in terms of loss of orthostatic function

Misdiagnosis of leprosy in Brazil in the period 2003-2017: spatial pattern and associated factors

BACKGROUND: Leprosy causes a range of symptoms, and most diagnoses are established based on the clinical picture. Therefore, false negative and positive diagnoses are relatively common. We analyzed the spatial pattern of leprosy misdiagnosis and associated factors in Brazil. METHOD: Exploratory analyses of Kernel density of the new case detection rate (NCDR) and proportion of misdiagnosis in Brazil, 2003 - 2017. Factors associated with misdiagnosis were identified by logistic regression at the 5% significance level. RESULT: A total of 574,181 new leprosy cases were recorded in Brazil, of which 7,477 (1.3%) were misdiagnoses. No spatial correlation was observed between the proportion of misdiagnoses and the NCDR. The likelihood of misdiagnosis was elevated for females [OR: 1.58 (1.51 - 1.66)], children [OR: 1.49 (1.36 - 1.64)]; paucibacillary [OR: 1.08 (1.02 - 1.13)], indeterminate clinical forms [OR: 2.37 (2.15 - 2.62)], for cases diagnosed in the frame of mass screenings [OR: 3.36 (3.09- 3.73)] and contact examination [OR: 2.30 (2.13 - 2.49)] and for cases with affected nerves but no skin lesions [OR: 2.47(2.19 - 2.77)] when compared with those presenting both skin lesion and affected nerves. CONCLUSION: Misdiagnosis of leprosy is not correlated with the endemicity level in Brazil but rather with personal, diagnosis-related and disease characteristics

Continuous bunch-by-bunch spectroscopic investigation of the micro-bunching instability

Electron accelerators and synchrotrons can be operated to provide short emission pulses due to longitudinally compressed or sub-structured electron bunches. Above a threshold current, the high charge density leads to the micro-bunching instability and the formation of sub-structures on the bunch shape. These time-varying sub-structures on bunches of picoseconds-long duration lead to bursts of coherent synchrotron radiation in the terahertz frequency range. Therefore, the spectral information in this range contains valuable information about the bunch length, shape and sub-structures. Based on the KAPTURE readout system, a 4-channel single-shot THz spectrometer capable of recording 500 million spectra per second and streaming readout is presented. First measurements of time-resolved spectra are compared to simulation results of the Inovesa Vlasov-Fokker-Planck solver. The presented results lead to a better understanding of the bursting dynamics especially above the micro-bunching instability threshold.Comment: 12 pages, 11 figure