Particle-particle particle-mesh method for dipolar interactions:on error estimates and efficiency of schemes with analytical differentiation and mesh interlacing

The interlaced and non-interlaced versions of the dipolar particle-particle particle-mesh (P3M) method implemented using the analytic differentiation scheme (AD-P3M) are presented together with their respective error estimates for the calculation of the forces, torques, and energies. Expressions for the optimized lattice Green functions, and for the Madelung self-forces, self-torques and self-energies are given. The applicability of the theoretical error estimates are thoroughly tested and confirmed in several numerical examples. Our results show that the accuracy of the calculations can be improved substantially when the approximate (mesh computed) Madelung self-interactions are subtracted. Furthermore, we show that the interlaced dipolar AD-P3M method delivers a significantly higher accuracy (which corresponds approximately to using a twice finer mesh) than the conventional method, allowing thereby to reduce the mesh size with respect to the non-interlaced version for a given accuracy. In addition, we present similar expressions for the dipolar ik-differentiation interlaced scheme, and we perform a comparison with the AD interlaced scheme. Rough tests for the relative speed of the dipolar P3M method using ik-differentiation and the interlaced/non-interlaced AD schemes show that when FFT computing time is the bottleneck, usually when working at high precisions, the interlaced AD-scheme can be several times faster than the other two schemes. For calculations with a low accuracy requirement, the interlaced version can perform worse than the ik and the non-interlaced AD schemes.All authors are grateful to the DAAD organization for providing financial support. C.H. thanks the DFG for support through the SimTech center of excellence, the ScaFaCoS collaboration, and the SFB 716, and acknowledges helpful discussions with A. Arnold and M. Pippig.Peer reviewe

Dose-escalation using intensity-modulated radiotherapy for prostate cancer - evaluation of quality of life with and without 18F-choline PET-CT detected simultaneous integrated boost

<p>Abstract</p> <p>Background</p> <p>In comparison to the conventional whole-prostate dose escalation, an integrated boost to the macroscopic malignant lesion might potentially improve tumor control rates without increasing toxicity. Quality of life after radiotherapy (RT) with vs. without ¹⁸F-choline PET-CT detected simultaneous integrated boost (SIB) was prospectively evaluated in this study.</p> <p>Methods</p> <p>Whole body image acquisition in supine patient position followed 1 h after injection of 178-355MBq ¹⁸F-choline. SIB was defined by a tumor-to-background uptake value ratio > 2 (GTV_PET). A dose of 76Gy was prescribed to the prostate (PTV_prostate) in 2Gy fractions, with or without SIB up to 80Gy. Patients treated with (n = 46) vs. without (n = 21) SIB were surveyed prospectively before (A), at the last day of RT (B) and a median time of two (C) and 19 month (D) after RT to compare QoL changes applying a validated questionnaire (EPIC - expanded prostate cancer index composite).</p> <p>Results</p> <p>With a median cut-off standard uptake value (SUV) of 3, a median GTV_PETof 4.0 cm³and PTV_boost(GTV_PETwith margins) of 17.3 cm³was defined. No significant differences were found for patients treated with vs. without SIB regarding urinary and bowel QoL changes at times B, C and D (mean differences ≤3 points for all comparisons). Significantly decreasing acute urinary and bowel score changes (mean changes > 5 points in comparison to baseline level at time A) were found for patients with and without SIB. However, long-term urinary and bowel QoL (time D) did not differ relative to baseline levels - with mean urinary and bowel function score changes < 3 points in both groups (median changes = 0 points). Only sexual function scores decreased significantly (> 5 points) at time D.</p> <p>Conclusions</p> <p>Treatment planning with ¹⁸F-choline PET-CT allows a dose escalation to a macroscopic intraprostatic lesion without significantly increasing toxicity.</p

Analysis of the phenotypes in the Rett Networked Database

Rett spectrum disorder is a progressive neurological disease and the most common genetic cause of intellectual disability in females. MECP2 is the major causative gene. In addition, CDKL5 and FOXG1 mutations have been reported in Rett patients, especially with the atypical presentation. Each gene and different mutations within each gene contribute to variability in clinical presentation, and several groups worldwide performed genotype-phenotype correlation studies using cohorts of patients with classic and atypical forms of Rett spectrum disorder. The Rett Networked Database is a unified registry of clinical and molecular data of Rett patients, and it is currently one of the largest Rett registries worldwide with several hundred records provided by Rett expert clinicians from 13 countries. Collected data revealed that the majority of MECP2-mutated patients present with the classic form, the majority of CDKL5-mutated patients with the early-onset seizure variant, and the majority of FOXG1-mutated patients with the congenital form. A computation of severity scores further revealed significant differences between groups of patients and correlation with mutation types. The highly detailed phenotypic information contained in the Rett Networked Database allows the grouping of patients presenting specific clinical and genetic characteristics for studies by the Rett community and beyond. These data will also serve for the development of clinical trials involving homogeneous groups of patient

Nutrient dynamics in the Galician coastal area (Northwestern Iberian Peninsula): Do the Rias Bajas receive more nutrient salts than the Rias Altas?

18 páginas, 9 figuras, 4 tablasThe Rias of Galicia are commonly divided into the Rias Altas and the Rias Bajas, the former being north, and the latter south of Cape Finisterre (NW Iberian Peninsula). The di¤erence in their sediments and biological characteristics justiÞes a chemical study of the inßuence of nutrients in the Galician coastal zone. Data from 1977 to 1992, obtained from research cruises on the continental shelf and in the Rias are considered. The sources of nutrient salts, such as from land, remineralization, oceanic ßuxes, and winter mixing have been taken into account. It is concluded that the Rias Bajas are richer in nutrient salts than the Rias Altas. This di¤erence is not due to the river input since this is low and similar in both groups of Rias. Neither is it due to winter mixing, which is comparatively more beneÞcial to spring blooms in the Rias Altas than in the Rias Bajas. Instead, it is caused by summer processes, when nutrient salt remineralize and new nutrient salts become available in the euphotic zone, due to upwelling: these processes exert a far greater inßuence in the Rias Bajas than in the Rias Altas. Also the presence of depleted, nutrient-poor coastal waters in front of the Rias Altas impedes the penetration of upwelled seawater into these Rias, whereas south of Cape Finisterre, upwelled seawater can penetrate directly into the Rias Bajas. Hence the Rias Bajas receives more new nutrients in summer than the Rias Altas.Peer reviewe

Memoria 1975

42 Pags. Original mecanografiado.Peer reviewe