Assessing the efficiency of first-principles basin-hopping sampling

We present a systematic performance analysis of first-principles basin-hopping (BH) runs, with the target to identify all low-energy isomers of small Si and Cu clusters described within density-functional theory. As representative and widely employed move classes we focus on single-particle and collective moves, in which one or all atoms in the cluster at once are displaced in a random direction by some prescribed move distance, respectively. The analysis provides detailed insights into the bottlenecks and governing factors for the sampling efficiency, as well as simple rules-of-thumb for near-optimum move settings, that are intriguingly independent of the distinctly different chemistry of Si and Cu. At corresponding settings, the observed performance of the BH algorithm employing two simple, general-purpose move classes is already very good, and for the small systems studied essentially limited by frequent revisits to a few dominant isomers.Comment: 11 pages including 8 figures; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.htm

The hydrolysis of proteins

Temperature effects on hydrolysis reaction in protein amino acid

Gas-liquid chromatography of amino acids in biological substances

Developing gas-liquid chromatographic method for quantitative analysis of amino acids in blood plasma and urin

Nature of Ar bonding to small Co_n^+ clusters and its effect on the structure determination by far-infrared absorption spectroscopy

Far-infrared vibrational spectroscopy by multiple photon dissociation has proven to be a very useful technique for the structural fingerprinting of small metal clusters. Contrary to previous studies on cationic V, Nb and Ta clusters, measured vibrational spectra of small cationic cobalt clusters show a strong dependence on the number of adsorbed Ar probe atoms, which increases with decreasing cluster size. Focusing on the series Co_4^+ to Co_8^+ we therefore use density-functional theory to analyze the nature of the Ar-Co_n^+ bond and its role for the vibrational spectra. In a first step, energetically low-lying isomer structures are identified through first-principles basin-hopping sampling runs and their vibrational spectra computed for a varying number of adsorbed Ar atoms. A comparison of these fingerprints with the experimental data enables in some cases a unique assignment of the cluster structure. Independent of the specific low-lying isomer, we obtain a pronounced increase of the Ar binding energy for the smallest cluster sizes, which correlates nicely with the observed increased influence of the Ar probe atoms on the IR spectra. Further analysis of the electronic structure motivates a simple electrostatic picture that not only explains this binding energy trend, but also why the influence of the rare-gas atom is much stronger than in the previously studied systems.Comment: 12 pages including 10 figures; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.htm

Applying Constant Comparative Method with Multiple Investigators and Inter-Coder Reliability

Building on practice, action research, and theory, the purpose of this paper is to present a 10-step method for applying the Constant Comparative Method (CCM) of grounded theory when multiple researchers perform data analysis and meaning making. CCM is a core qualitative analysis approach for grounded theory research. Literature suggests approaches for increasing the credibility of CCM using multiple researchers and inter-coder reliability (ICR), but documentation of methods for collaboration on CCM data analysis is sparse. The context for developing the10-step CCM approach was a qualitative study conducted to understand the impact of webcams on a virtual team. To develop a methodology for the study, the researchers reviewed grounded theory literature to synthesize an approach for conducting CCM with multiple researchers. Applying action research, an integration of literature and practical experience conducting the qualitative study resulted in a model for using CCM with multiple researchers performing data analysis. The method presented in this paper provides practical guidance for applying CCM collaboratively and shares the researchers’ perspectives on the value of ICR

Retrieval analysis of ceramic-coated metal-on-polyethylene total hip replacements

PURPOSE: Ceramic coatings have been used in metal-on-polyethylene (MOP) hips to reduce the risk of wear and also infection; the clinical efficacy of this remains unclear. This retrieval study sought to better understand the performance of coated bearing surfaces. METHODS: Forty-three coated MOP components were analysed post-retrieval for evidence of coating loss and gross polyethylene wear. Coating loss was graded using a visual semi-quantitative protocol. Evidence of gross polyethylene wear was determined by radiographic analysis and visual inspection of the retrieved implants. RESULTS: All components with gross polyethylene wear (n = 10) were revised due to a malfunctioning acetabular component; 35 % (n = 15) of implants exhibited visible coating loss and the incidence of polyethylene wear in samples with coating loss was 54 %, significantly (p = 0.02) elevated compared to samples with intact coatings (14 %). CONCLUSIONS: In this study we found evidence of coating loss on metal femoral heads which was associated with increased wear of the corresponding polyethylene acetabular cups

RADBIOMOD: A simple program for utilising biological modelling in radiotherapy plan evaluation

Abstract not availableJoe H. Chang, Christopher Gehrke, Ramachandran Prabhakar, Suki Gill, Morikatsu Wada, Daryl Lim Joon, Vincent Kho

Representation of Nelson Algebras by Rough Sets Determined by Quasiorders

In this paper, we show that every quasiorder $R$ induces a Nelson algebra $\mathbb{RS}$ such that the underlying rough set lattice $RS$ is algebraic. We note that $\mathbb{RS}$ is a three-valued {\L}ukasiewicz algebra if and only if $R$ is an equivalence. Our main result says that if $\mathbb{A}$ is a Nelson algebra defined on an algebraic lattice, then there exists a set $U$ and a quasiorder $R$ on $U$ such that $\mathbb{A} \cong \mathbb{RS}$.Comment: 16 page

Clinically insignificant trunnionosis in large-diameter metal-on-polyethylene total hip arthroplasty.

OBJECTIVES: Mechanical wear and corrosion at the head-stem junction of total hip arthroplasties (THAs) (trunnionosis) have been implicated in their early revision, most commonly in metal-on-metal (MOM) hips. We can isolate the role of the head-stem junction as the predominant source of metal release by investigating non-MOM hips; this can help to identify clinically significant volumes of material loss and corrosion from these surfaces. METHODS: In this study we examined a series of 94 retrieved metal-on-polyethylene (MOP) hips for evidence of corrosion and material loss at the taper junction using a well published visual grading method and an established roundness-measuring machine protocol. Hips were retrieved from 74 male and 20 female patients with a median age of 57 years (30 to 76) and a median time to revision of 215 months (2 to 324). The reasons for revision were loosening of both the acetabular component and the stem (n = 29), loosening of the acetabular component (n = 58) and infection (n = 7). No adverse tissue reactions were reported by the revision surgeons. RESULTS: Evidence of corrosion was observed in 55% of hips. The median Goldberg taper corrosion score was 2 (1 to 4) and the annual rate of material loss at the taper was 0.084 mm(3)/year (0 to 0.239). The median trunnion corrosion score was 1 (1 to 3). CONCLUSIONS: We have reported a level of trunnionosis for MOP hips with large-diameter heads that were revised for reasons other than trunnionosis, and therefore may be clinically insignificant.Cite this article: H. S. Hothi, D. Kendoff, C. Lausmann, J. Henckel, T. Gehrke, J. Skinner, A. Hart. Clinically insignificant trunnionosis in large-diameter metal-on-polyethylene total hip arthroplasty. Bone Joint Res 2017;6:52-56. DOI: 10.1302/2046-3758.61.BJR-2016-0150.R2

Efficient computation of min and max sensor values in multihop networks

Consider a wireless sensor network (WSN) where a broadcast from a sensor node does not reach all sensor nodes in the network; such networks are often called multihop networks. Sensor nodes take sensor readings but individual sensor readings are not very important. It is important however to compute aggregated quantities of these sensor readings. The minimum and maximum of all sensor readings at an instant are often interesting because they indicate abnormal behavior, for example if the maximum temperature is very high then it may be that a fire has broken out. We propose an algorithm for computing the min or max of sensor readings in a multihop network. This algorithm has the particularly interesting property of having a time complexity that does not depend on the number of sensor nodes; only the network diameter and the range of the value domain of sensor readings matter