Dynamic complexity of chaotic transitions in high-dimensional classical dynamics:Leu-Enkephalin folding

Leu-Enkephalin in explicit water is simulated using classical molecular dynamics. A ß-turn transition is investigated by calculating the topological complexity (in the "computational mechanics" framework [J. P. Crutchfield and K. Young, Phys. Rev. Lett., 63, 105 (1989)]) of the dynamics of both the peptide and the neighbouring water molecules. The complexity of the atomic trajectories of the (relatively short) simulations used in this study reflect the degree of phase space mixing in the system. It is demonstrated that the dynamic complexity of the hydrogen atoms of the peptide and almost all of the hydrogens of the neighbouring waters exhibit a minimum precisely at the moment of the ß-turn transition. This indicates the appearance of simplified periodic patterns in the atomic motion, which could correspond to high-dimensional tori in the phase space. It is hypothesized that this behaviour is the manifestation of the effect described in the approach to molecular transitions by Komatsuzaki and Berry [T. Komatsuzaki and R.S. Berry, Adv. Chem. Phys., 123, 79 (2002)], where a "quasi-regular" dynamics at the transition is suggested. Therefore, for the first time, the less chaotic character of the folding transition in a realistic molecular system is demonstrated. © Springer-Verlag Berlin Heidelberg 2006.

Complexity of classical dynamics of molecular systems. I. Methodology

Methods for the calculation of complexity have been investigated as a possible alternative for the analysis of the dynamics of molecular systems. “Computational mechanics” is the approach chosen to describe emergent behavior in molecular systems that evolve in time. A novel algorithm has been developed for symbolization of a continuous physical trajectory of a dynamic system. A method for calculating statistical complexity has been implemented and tested on representative systems. It is shown that the computational mechanics approach is suitable for analyzing the dynamic complexity of molecular systems and offers new insight into the process.

Complexity of classical dynamics of molecular systems. II. Finite statistical complexity of a water-Na+ system

The computational mechanics approach has been applied to the orientational behavior of water molecules in a molecular dynamics simulated water–Na + system. The distinctively different statistical complexity of water molecules in the bulk and in the first solvation shell of the ion is demonstrated. It is shown that the molecules undergo more complex orientational motion when surrounded by other water molecules compared to those constrained by the electric field of the ion. However the spatial coordinates of the oxygen atom shows the opposite complexity behavior in that complexity is higher for the solvation shell molecules. New information about the dynamics of water molecules in the solvation shell is provided that is additional to that given by traditional methods of analysis.

Analysis of clogging in constructed wetlands using magnetic resonance

In this work we demonstrate the potential of permanent magnet based magnetic resonance sensors to monitor and assess the extent of pore clogging in water filtration systems. The performance of the sensor was tested on artificially clogged gravel substrates and on gravel bed samples from constructed wetlands used to treat wastewater. Data indicate that the spin lattice relaxation time is linearly related to the hydraulic conductivity in such systems. In addition, within biologically active filters we demonstrate the ability to determine the relative ratio of biomass to abiotic solids, a measurement which is not possible using alternative techniques. © 2011 The Royal Society of Chemistry.

Outsourcing Information Services in the Hospitality Industry

Outsourcing of informational services, a growing trend outside the hospitality industry for several years, is the process of contracting with an outside vendor to take over all or part of a company's information processing needs. The author examines the pros and cons of outscourcing to help the hospitality industry determine if this si a business practice to be considered.

Application of a PERT-Type System and "Crashing" in a Food Service Operation

A pert-type system, a combination of the program evaluation and review technique (PERT) and the critical path method (CPM), might be used by the hospitality industry to improve planning and control of complex functions. The author discusses this management science technique and how it can assist.

Data compilation on the biological response to ocean acidification: environmental and experimental context of data sets and related literature

The exponential growth of studies on the biological response to ocean acidification over the last few decades has generated a large amount of data. To facilitate data comparison, a data compilation hosted at the data publisher PANGAEA was initiated in 2008 and is updated on a regular basis (doi:10.1594/PANGAEA.149999). By January 2015, a total of 581 data sets (over 4 000 000 data points) from 539 papers had been archived. Here we present the developments of this data compilation five years since its first description by Nisumaa et al. (2010). Most of study sites from which data archived are still in the Northern Hemisphere and the number of archived data from studies from the Southern Hemisphere and polar oceans are still relatively low. Data from 60 studies that investigated the response of a mix of organisms or natural communities were all added after 2010, indicating a welcomed shift from the study of individual organisms to communities and ecosystems. The initial imbalance of considerably more data archived on calcification and primary production than on other processes has improved. There is also a clear tendency towards more data archived from multifactorial studies after 2010. For easier and more effective access to ocean acidification data, the ocean acidification community is strongly encouraged to contribute to the data archiving effort, and help develop standard vocabularies describing the variables and define best practices for archiving ocean acidification data.

Radiocarbon dates of peatland initiation across the northern high latitudes

A compilation of basal dates of peatland initiation across the northern high latitudes, associated metadata including location, age, raw and calibrated radiocarbon ages, and associated references. Includes previously published datasets from sources below as well as 365 new data points.

The role of parasite-driven selection in shaping landscape genomic structure in red grouse (Lagopus lagopus scotica)

This article is protected by copyright. All rights reserved. Acknowledgements This study was funded by a BBSRC studentship (MAW) and NERC grants NE/H00775X/1 and NE/D000602/1 (SBP). The authors are grateful to Mario Röder and Keliya Bai for fieldwork assistance, and all estate owners, factors and keepers for access to field sites, most particularly MJ Taylor and Mike Nisbet (Airlie), Neil Brown (Allargue), RR Gledson and David Scrimgeour (Delnadamph), Andrew Salvesen and John Hay (Dinnet), Stuart Young and Derek Calder (Edinglassie), Kirsty Donald and David Busfield (Glen Dye), Neil Hogbin and Ab Taylor (Glen Muick), Alistair Mitchell (Glenlivet), Simon Blackett, Jim Davidson and Liam Donald (Invercauld), Richard Cooke and Fred Taylor† (Invermark), Shaila Rao and Christopher Murphy (Mar Lodge), and Ralph Peters and Philip Astor (Tillypronie). Data accessibility • Genotype data (DataDryad: doi:10.5061/dryad.4t7jk) • Metadata (information on sampling sites, phenotypes and medication regimen) (DataDryad: doi:10.5061/dryad.4t7jk)

Biophysical and economic limits to negative CO2 emissions

The views expressed herein are those of the authors, and do not represent those of a particular governmental agency or interagency body. This analysis was initiated at a Global Carbon Project meeting on NETs in Laxenburg, Austria, in April 2013 and contributes to the MaGNET program (http://www.cger.nies.go.jp/gcp/magnet.html). G.P.P. was supported by the Norwegian Research Council (236296). C.D.J. was supported by the Joint UK DECC/Defra Met Office Hadley Centre Climate Programme (GA01101). J.G.C. acknowledges support from the Australian Climate Change Science Program. E.Ka. and Y.Y. were supported by the ERTDF (S-10) from the Ministry of the Environment, Japan.

Spring snowmelt and midwinter thaw and refreeze north of 60°N based on Seawinds QuikScat 2000-2009

The scatterometer SeaWinds on QuikSCAT provided regular measurements at Ku-band from 1999 to 2009. Although it was designed for ocean applications, it has been frequently used for the assessment of seasonal snowmelt patterns aside from other terrestrial applications such as ice cap monitoring, phenology and urban mapping. This paper discusses general data characteristics of SeaWinds and reviews relevant change detection algorithms. Depending on the complexity of the method, parameters such as long-term noise and multiple event analyses were incorporated. Temporal averaging is a commonly accepted preprocessing step with consideration of diurnal, multi-day or seasonal averages.

Towards Mapping of Rock Walls Using a UAV-Mounted 2D Laser Scanner in GPS Denied Environments

In geotechnical engineering, the stability of rock excavations and walls is estimated by using tools that include a map of the orientations of exposed rock faces. However, measuring these orientations by using conventional methods can be time consuming, sometimes dangerous, and is limited to regions of the exposed rock that are reachable by a human. This thesis introduces a 2D, simulated, quadcopter-based rock wall mapping algorithm for GPS denied environments such as underground mines or near high walls on surface. The proposed algorithm employs techniques from the field of robotics known as simultaneous localization and mapping (SLAM) and is a step towards 3D rock wall mapping. Not only are quadcopters agile, but they can hover. This is very useful for confined spaces such as underground or near rock walls. The quadcopter requires sensors to enable self localization and mapping in dark, confined and GPS denied environments. However, these sensors are limited by the quadcopter payload and power restrictions. Because of these restrictions, a light weight 2D laser scanner is proposed. As a first step towards a 3D mapping algorithm, this thesis proposes a simplified scenario in which a simulated 1D laser range finder and 2D IMU are mounted on a quadcopter that is moving on a plane. Because the 1D laser does not provide enough information to map the 2D world from a single measurement, many measurements are combined over the trajectory of the quadcopter. Least Squares Optimization (LSO) is used to optimize the estimated trajectory and rock face for all data collected over the length of a light. Simulation results show that the mapping algorithm developed is a good first step. It shows that by combining measurements over a trajectory, the scanned rock face can be estimated using a lower-dimensional range sensor. A swathing manoeuvre is introduced as a way to promote loop closures within a short time period, thus reducing accumulated error. Some suggestions on how to improve the algorithm are also provided.

Effect of reading sport chronicles on the perception of justice and the predisposition to protest actions in soccer

In this study three chronicles from national newspapers (one generalist and two sport press) were analyzed. The chronicles belong to Spain’s soccer final of the King’s Cup in 2014. The aim of the study was to know if there was any influence on the readers’ perception of justice and consequently if this influence could cause a particular predisposition to participate in acts of protest. 462 university students participated. The results showed that different chronicles caused differences in the perception of justice depending on the chronicle read. However, a clear influence on the willingness to participate in acts of protest was not obtained. These results should make us think about the impact of sport press and its influence, and to be aware of the indirect responsibility of every sector on the antisocial behaviors generated by soccer in our country.