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

Antioxidant Capacity and Phenolic Content of Spinach As Affected by Genetics and Maturation

6 pages, 4 tables, 5 figures.Spinach leaves harvested at three maturity stages from eight commercial cultivars (CC) and eight advanced breeding lines (ABL) were evaluated for oxygen radical absorbing capacity (ORAC), total phenolics, and flavonoid composition and content. ABL had higher levels of total phenolics, total flavonoids, and ORAC than CC. Midmaturity spinach leaves had higher levels of total phenolics, total flavonoids, and antioxidant capacity than immature and mature leaves. The contents of individual flavonoids varied in response to maturation, with the predominant glucuronated flavones decreasing and patuletin and spinacetin derivatives increasing. Both total phenolics and total flavonoids correlated well with ORAC (rxy = 0.78 and 0.81, respectively) demonstrating that flavonoids were major contributors to antioxidant capacity. Our results indicate that spinach genotypes should be harvested at the midmaturity stage for consumers to benefit from elevated levels of health promoting flavonoids present in the leaves. Additionally, plant breeders can select for increased phenolic content to increase antioxidant capacity of spinach genotypes.This work was funded by an Initiative for Future Agricultural and Food Systems/Cooperative State Research, Education, and Extension Service grant.Peer reviewe