A comparison of five distance‐based methods for spatial pattern analysis

Abstract. The behaviour of five statistics (extensions of Pielou's, Clark and Evansapos;, Pollard's, Johnson & Zimmer's, and Eberhardt's statistics, which are denoted as P_i, C_e, P_o, J_z and E_b respectively) that involve the distance from a random point to its jth nearest neighbour were examined against several alternative patterns (lattice‐based regular, inhomogeneous random, and Poisson cluster patterns) through Monte Carlo simulation to test their powers to detect patterns. The powers of all the five statistics increase as distance order j increases against inhomogeneous random pattern. They decrease for P_i and C_e and increase for P_o, J_z, and E_b against regular and Poisson cluster patterns. P_o, J_z, and E_b can reach high powers with the third or higher order distances in most cases. However, P_o is recommended because no extra information is needed, it can reach a high power with the second or third distance even though the sample size is not large in most cases, and the test can be performed with an approximate χ² distribution associated with it. When a regular pattern is expected, J_z is recommended because it is more sensitive to lattice‐based regular pattern than P_o and E_b, especially for the first distance. However, simulation tests should be used because the speed of convergence of J_z to normal distribution is very slow.     

Mandibular biomechanics after marginal resection: Correspondences of simulated volumetric strain and skeletal resorption

Serious mandibular diseases such as tumor or osteonecrosis often require segmental or marginal mandibulectomy, the latter with improved outcome thanks to preserved mandibular continuity. Nevertheless, gradual osteolytic and/or osteosclerotic skeletal changes frequently indicate repetitive resections. Based on the fundamental adaptivity of bone to mechanical loads, the question arose whether resection-related anatomical alterations trigger relevant pathological skeletal adaptations. For a clinical case after mandibular box resection due to progressive osteoradionecrosis (ORN), routine biomechanical loading was simulated by finite element method, respecting pathology-related anatomy, tissue properties, and biting capacity. By 3D-visualization of the mandible’s pathological development from follow-up-CT’s over four years, remarkable correspondences of skeletal resorptions and increased unphysiological strain were revealed. Higher unphysiological load was correlated with more serious and earlier skeletal alterations. Three months post-operatively, serious buccal destruction at the distal resection corner occurred in correspondence with dominant tensile strain. At the resection, elevated strain caused by reduced alveolar height corresponded to skeletal compromise, observed 8–9 months post-operatively. ORN-related lesions, diagnosed before resection, entailed unphysiological strain coinciding with local skeletal alterations. Simulations with “healthy” instead of pathological tissue coefficients induced quantitative improvements of 25–33%, but without fundamental change. These results suggest a decisive contribution of resection-related biomechanical skeletal adaptations to this patient’s mandibular decline with hemimandibulectomy about 2.5 years after the first resection. However, mechanical stress concentrations in sharp angles as the distal resection corner and reduced stability due to decreased alveolar height generally bear the danger of pathological biomechanics and severe skeletal adaptations for patients after mandibular box resection.     

Monte Carlo Simulation-Based Health Risk Assessment of Heavy Metal Soil Pollution: A Case Study in the Qixia Mining Area,China

In recent years, heavy metal pollution accidents have occurred in many regions of China, and the public has become increasingly concerned about its health. Based on a U.S. Environmental Protection Agency model and using Monte Carlo simulation techniques, this article presents a procedure for health risk assessment of heavy metal pollution. A case study was conducted in the Qixia lead and zinc mining area. Based on the magnitude of heavy metal contamination in the mine factory, vicinal Qixia scenic site and village, the potential health risk calculated for a lifetime of exposure (through ingestion and dermal contact) was determined as the cumulative carcinogenic and non-carcinogenic risk for workers, tourists, and local residents (including children and adults), respectively. The risk assessment indicated that the carcinogenic risk is not significant. However, Pb poses a significant cumulative non-carcinogenic risk, which tends to be serious for workers. Additionally, local children are more vulnerable than adults to the risks associated with heavy metal contamination. Accordingly, risk alleviation and preventive measures should be taken, especially for children and workers.     

Cryo-EM reveals mechanistic insights into lipid-facilitated polyamine export by human ATP13A2

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Insight towards the conserved water mediated recognition of catalytic and structural Zn+2 ions in human Matrix Metalloproteinase-8 enzyme: A study by MD-simulation methods

Human matrix metalloproteinase-8 (hMMP-8) plays a important role in the progression of colorectal cancer, metastasis, multiple sclerosis and rheumetoid arthritis. Extensive MD-simulation of the PDB and solvated structures of hMMP-8 has revealed the presence of few conserved water molecules around the catalytic and structural zinc (ZnC and ZnS) ions. The coordination of two conserved water molecules (W and WS) to ZnS and the H-bonding interaction of WS to S151 have indicated the plausible involvement of that metal ion in the catalytic process. Beside this the coupling of ZnC and ZnS metal ions (ZnC – W_H (W₁)…..W₂ ….H₁₆₂ - ZnS) through two conserved hydrophilic centers (occupied by water molecules) may also provide some rational on the recognition of two zinc ions which were separated by ~13 Å in their X-ray structures. This unique recognition of both the Zn⁺² ions in the enzyme through conserved water molecules may be implemented/ exploited for the design of antiproteolytic agent using water mimic drug design protocol.     

Early warning sign of forest loss in protected areas

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Activation Energies from Transition Path Sampling Simulations

We derive an new expression for the calculation of activation energies within the framework of transition path sampling. Using this expression one can determine activation energies without knowledge of the reaction mechanism, which is often unavailable for processes occurring in complex systems. Since in this method activation energies are calculated directly from path averages, no computationally expensive calculation of reaction rate constants is necessary. As an illustrative example, we determine the activation energy for the isomerization of a model diatomic immersed in a bath of repulsive soft particles.     

Bioavailability of arsenic in soil and mine wastes of the Tamar valley,SW England

ABSTRACT

The southern part of the Tamar valley area in SW England is highly mineralised and mines in the region were the world's principal producers of tin, copper and arsenic during the mid nineteenth century. The Devon Great Consols Mine, covering 67.6 ha (167 acres) is situated in this area. Residues from the mining activity resulted in unvegetated spoil tips and local soils highly contaminated with As (range 120–52600 μg/g As). Sequential chemical extraction procedures were conducted on eight surface samples (0–15 cm) taken from a 2.0 km long transect from within the mine site to agricultural grassland. The proportion of water extractable As in agricultural top soils was lower (0.05–0.3%) than the values obtained for mine wastes (0.02–1.2%). Arsenic was found to be concentrated in the Fe-organic and residual fractions, which accounted for up 93 % of the total As in mine spoil and nearby soils.     

A nexus of intrinsic dynamics underlies translocase priming

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