Improved protein free energy calculation by more accurate treatment of nonbonded energy: Application to chymotrypsin inhibitor 2, V57A

We developed a software package for improved free energy calculation, in which spherical solvent boundary potential, cell multipole method, and Nosé-Hoover equation are employed. The performance of the developed software package is demonstrated in the case of valine to alanine mutation of the 57th residue in chymotrypsin inhibitor 2. By using this package, we obtained results quantitatively comparable to experimental results. By the free energy component analysis, it is shown that leucine 51, arginine 65, arginine 67, and phenylalanine 69 residues contribute significantly to the total free energy shift, ΔΔG. Among them, contribution from the hydrophilic arginine 67 residue, which is in close contact with the mutation site, is the largest. Structure around the mutation site is largely changed by the mutation. The structure change is caused mainly by two effects, hydrophobic interaction and short-range interaction along the sequence. Effects of Nosé-Hoover algorithm and Kirkwood reaction field are also discussed. Proteins 30:388–400, 1998. © 1998 Wiley-Liss, Inc.     

TURBOVEG,a comprehensive data base management system for vegetation data

Abstract. The computer software package TURBOVEG (for Microsoft® Windows®) was developed in The Netherlands for the processing of phytosociological data. This package comprises an easy‐to‐use data base management system. The data bank to be managed can be divided into several data bases which may consist of up to 100 000 relevés each. The program provides methods for input, import, selection, and export of relevés. In 1994, TURBOVEG was accepted as the standard computer package for the European Vegetation Survey. Currently it has been installed in more than 25 countries throughout Europe and overseas.     

Ginkgo,a multivariate analysis package

Abstract. The Ginkgo software is a subset of the VegAna (for Vegetation edition and Analysis) package that contains three programs named Quercus, Fagus and Yucca. Ginkgo is a multivariate analysis tool; it is oriented mainly towards ordination and classification of ecological data. Quercus is a relevé table editor; it handles community data to perform a phytosociological analysis. Fagus is a floristic citation editor; it can handle data coming from field surveys, bibliographic sources or collections. Yucca is a cartographic tool; it allows plotting distributions of taxa or syntaxa. VegAna is produced by the Department of Vegetal Biology, University of Barcelona. The general project is directed by Xavier Font I Castell, the Ginkgo module by Francesc Oliva I Cuyàs. Programmers are Miquel De Cáceres and Richard Garcia. This review deals primarily with Ginkgo.     

The MIGCLIM R package – seamless integration of dispersal constraints into projections of species distribution models

The MIGCLIM R package is a function library for the open source R software that enables the implementation of species‐specific dispersal constraints into projections of species distribution models under environmental change and/or landscape fragmentation scenarios. The model is based on a cellular automaton and the basic modeling unit is a cell that is inhabited or not. Model parameters include dispersal distance and kernel, long distance dispersal, barriers to dispersal, propagule production potential and habitat invasibility. The MIGCLIM R package has been designed to be highly flexible in the parameter values it accepts, and to offer good compatibility with existing species distribution modeling software. Possible applications include the projection of future species distributions under environmental change conditions and modeling the spread of invasive species.     

Spatial distribution of nymphs of Scaphoideus titanus (Homoptera: Cicadellidae) in grapes, and evaluation of sequential sampling plans

The spatial distribution of the nymphs of Scaphoideus titanus Ball (Homoptera Cicadellidae), the vector of grapevine flavescence dorée (Candidatus Phytoplasma vitis, 16Sr-V), was studied by applying Taylor's power law. Studies were conducted from 2002 to 2005, in organic and conventional vineyards of Piedmont, northern Italy. Minimum sample size and fixed precision level stop lines were calculated to develop appropriate sampling plans. Model validation was performed, using independent field data, by means of Resampling Validation of Sample Plans (RVSP) resampling software. The nymphal distribution, analyzed via Taylor's power law, was aggregated, with b = 1.49. A sample of 32 plants was adequate at low pest densities with a precision level of D0 = 0.30; but for a more accurate estimate (D0 = 0.10), the required sample size needs to be 292 plants. Green's fixed precision level stop lines seem to be more suitable for field sampling: RVSP simulations of this sampling plan showed precision levels very close to the desired levels. However, at a prefixed precision level of 0.10, sampling would become too time-consuming, whereas a precision level of 0.25 is easily achievable. How these results could influence the correct application of the compulsory control of S. titanus and Flavescence dorée in Italy is discussed.     

StarDOM: From STAR format to XML

StarDOM is a software package for the representation of STAR files as document object models and the conversion of STAR files into XML. This allows interactive navigation by using the Document Object Model representation of the data as well as easy access by XML query languages. As an example application, the entire BioMagResBank has been transformed into XML format. Using an XML query language, statistical queries on the collected NMR data sets can be constructed with very little effort. The BioMagResBank/XML data and the software can be obtained at http://www.nmr.embl-heidelberg.de/nmr/StarDOM/     

ContinuousFlex: Software package for analyzing continuous conformational variability of macromolecules in cryo electron microscopy and tomography data

ContinuousFlex is a user-friendly open-source software package for analyzing continuous conformational variability of macromolecules in cryo electron microscopy (cryo-EM) and cryo electron tomography (cryo-ET) data. In 2019, ContinuousFlex became available as a plugin for Scipion, an image processing software package extensively used in the cryo-EM field. Currently, ContinuousFlex contains software for running (1) recently published methods HEMNMA-3D, TomoFlow, and NMMD; (2) earlier published methods HEMNMA and StructMap; and (3) methods for simulating cryo-EM and cryo-ET data with conformational variability and methods for data preprocessing. It also includes external software for molecular dynamics simulation (GENESIS) and normal mode analysis (ElNemo), used in some of the mentioned methods. The HEMNMA software has been presented in the past, but not the software of other methods. Besides, ContinuousFlex currently also offers a deep learning extension of HEMNMA, named DeepHEMNMA. In this article, we review these methods in the context of the ContinuousFlex package, developed to facilitate their use by the community.     

EMAN: semiautomated software for high-resolution single-particle reconstructions

We present EMAN (Electron Micrograph ANalysis), a software package for performing semiautomated single-particle reconstructions from transmission electron micrographs. The goal of this project is to provide software capable of performing single-particle reconstructions beyond 10 A as such high-resolution data become available. A complete single-particle reconstruction algorithm is implemented. Options are available to generate an initial model for particles with no symmetry, a single axis of rotational symmetry, or icosahedral symmetry. Model refinement is an iterative process, which utilizes classification by model-based projection matching. CTF (contrast transfer function) parameters are determined using a new paradigm in which data from multiple micrographs are fit simultaneously. Amplitude and phase CTF correction is then performed automatically as part of the refinement loop. A graphical user interface is provided, so even those with little image processing experience will be able to begin performing reconstructions. Advanced users can directly use the lower level shell commands and even expand the package utilizing EMAN's extensive image-processing library. The package was written from scratch in C++ and is provided free of charge on our Web site. We present an overview of the package as well as several conformance tests with simulated data.     

AnthropMMD: An R package with a graphical user interface for the mean measure of divergence

The mean measure of divergence is a dissimilarity measure between groups of individuals described by dichotomous variables. It is well suited to datasets with many missing values, and it is generally used to compute distance matrices and represent phenograms. Although often used in biological anthropology and archaeozoology, this method suffers from a lack of implementation in common statistical software. A package for the R statistical software, AnthropMMD, is presented here. Offering a dynamic graphical user interface, it is the first one dedicated to Smith's mean measure of divergence. The package also provides facilities for graphical representations and the crucial step of trait selection, so that the entire analysis can be performed through the graphical user interface. Its use is demonstrated using an artificial dataset, and the impact of trait selection is discussed. Finally, AnthropMMD is compared to three other free tools available for calculating the mean measure of divergence, and is proven to be consistent with them.     

QuantWorm: A Comprehensive Software Package for Caenorhabditis elegans Phenotypic Assays

Phenotypic assays are crucial in genetics; however, traditional methods that rely on human observation are unsuitable for quantitative, large-scale experiments. Furthermore, there is an increasing need for comprehensive analyses of multiple phenotypes to provide multidimensional information. Here we developed an automated, high-throughput computer imaging system for quantifying multiple Caenorhabditis elegans phenotypes. Our imaging system is composed of a microscope equipped with a digital camera and a motorized stage connected to a computer running the QuantWorm software package. Currently, the software package contains one data acquisition module and four image analysis programs: WormLifespan, WormLocomotion, WormLength, and WormEgg. The data acquisition module collects images and videos. The WormLifespan software counts the number of moving worms by using two time-lapse images; the WormLocomotion software computes the velocity of moving worms; the WormLength software measures worm body size; and the WormEgg software counts the number of eggs. To evaluate the performance of our software, we compared the results of our software with manual measurements. We then demonstrated the application of the QuantWorm software in a drug assay and a genetic assay. Overall, the QuantWorm software provided accurate measurements at a high speed. Software source code, executable programs, and sample images are available at www.quantworm.org. Our software package has several advantages over current imaging systems for C. elegans. It is an all-in-one package for quantifying multiple phenotypes. The QuantWorm software is written in Java and its source code is freely available, so it does not require use of commercial software or libraries. It can be run on multiple platforms and easily customized to cope with new methods and requirements.     

A QconCAT informatics pipeline for the analysis, visualization and sharing of absolute quantitative proteomics data

Absolute protein concentration determination is becoming increasingly important in a number of fields including diagnostics, biomarker discovery and systems biology modeling. The recently introduced quantification concatamer methodology provides a novel approach to performing such determinations, and it has been applied to both microbial and mammalian systems. While a number of software tools exist for performing analyses of quantitative data generated by related methodologies such as SILAC, there is currently no analysis package dedicated to the quantification concatamer approach. Furthermore, most tools that are currently available in the field of quantitative proteomics do not manage storage and dissemination of such data sets.     

Criteria for the evaluation of life cycle assessment software packages and life cycle inventory data with application to concrete

Purpose

Life cycle assessment (LCA) software packages have proliferated and evolved as LCA has developed and grown. There are now a multitude of LCA software packages that must be critically evaluated by users. Prior to conducting a comparative LCA study on different concrete materials, it is necessary to examine a variety of software packages for this specific purpose. The paper evaluates five LCA tools in the context of the LCA of seven concrete mix designs (conventional concrete, concrete with fly ash, slag, silica fume or limestone as cement replacement, recycled aggregate concrete, and photocatalytic concrete).

Methods

Three key evaluation criteria required to assess the quality of analysis are adequate flexibility, sophistication and complexity of analysis, and usefulness of outputs. The quality of life cycle inventory (LCI) data included in each software package is also assessed for its reliability, completeness, and correlation to the scope of LCA of concrete products in Canada. A questionnaire is developed for evaluating LCA software packages and is applied to five LCA tools.

Results and discussion

The result is the selection of a software package for the specific context of LCA of concrete materials in Canada, which will be used to complete a full LCA study. The software package with the highest score is software package C (SP-C), with 44 out of a possible 48 points. Its main advantage is that it allows for the user to have a high level of control over the system being modeled and the calculation methods used.

Conclusions

This comparative study highlights the importance of selecting a software package that is appropriate for a specific research project. The ability to accurately model the chosen functional unit and system boundary is an important selection criterion. This study demonstrates a method to enable a critical and rigorous comparison without excessive and redundant duplication of efforts.

     

BEAST 2: A Software Platform for Bayesian Evolutionary Analysis

We present a new open source, extensible and flexible software platform for Bayesian evolutionary analysis called BEAST 2. This software platform is a re-design of the popular BEAST 1 platform to correct structural deficiencies that became evident as the BEAST 1 software evolved. Key among those deficiencies was the lack of post-deployment extensibility. BEAST 2 now has a fully developed package management system that allows third party developers to write additional functionality that can be directly installed to the BEAST 2 analysis platform via a package manager without requiring a new software release of the platform. This package architecture is showcased with a number of recently published new models encompassing birth-death-sampling tree priors, phylodynamics and model averaging for substitution models and site partitioning. A second major improvement is the ability to read/write the entire state of the MCMC chain to/from disk allowing it to be easily shared between multiple instances of the BEAST software. This facilitates checkpointing and better support for multi-processor and high-end computing extensions. Finally, the functionality in new packages can be easily added to the user interface (BEAUti 2) by a simple XML template-based mechanism because BEAST 2 has been re-designed to provide greater integration between the analysis engine and the user interface so that, for example BEAST and BEAUti use exactly the same XML file format.

This is a PLOS Computational Biology Software Article.

     

Nanoantenna-Assisted Extraordinary Optical Transmission Under Radial Polarization Illumination

We numerically study the extraordinary optical transmission of a plasmonic structure that combines a circular nanoantenna and a vertical annular nanoslit etched into a gold film under radially polarized illumination. The nanoantenna collects the incident field and localizes it in a horizontal Fabry-Pérot cavity over the gold film. The vertical nanoslit positioned at the maximal field in the horizontal cavity couples the localized field and facilitates its transmission to the free space. Due to the symmetry matching between the structure and the illumination polarization, surface plasmons can be excited effectively and enhance the transmission. Through optimizing the structure parameters, the transmission efficiency can be greatly enhanced by 225 times for a resonant annular nanoslit and 251 times for a non-resonant annular nanoslit. This axisymmetric extraordinary optical transmission setup may be fabricated on the facet of an optical fiber for optical sensing applications.     

XMIPP: a new generation of an open-source image processing package for electron microscopy

X-windows based microscopy image processing package (Xmipp) is a specialized suit of image processing programs, primarily aimed at obtaining the 3D reconstruction of biological specimens from large sets of projection images acquired by transmission electron microscopy. This public-domain software package was introduced to the electron microscopy field eight years ago, and since then it has changed drastically. New methodologies for the analysis of single-particle projection images have been added to classification, contrast transfer function correction, angular assignment, 3D reconstruction, reconstruction of crystals, etc. In addition, the package has been extended with functionalities for 2D crystal and electron tomography data. Furthermore, its current implementation in C++, with a highly modular design of well-documented data structures and functions, offers a convenient environment for the development of novel algorithms. In this paper, we present a general overview of a new generation of Xmipp that has been re-engineered to maximize flexibility and modularity, potentially facilitating its integration in future standardization efforts in the field. Moreover, by focusing on those developments that distinguish Xmipp from other packages available, we illustrate its added value to the electron microscopy community.     

Turn designation, sampling rate and the misidentification of power laws in movement path data using maximum likelihood estimates

Many authors have claimed to observe animal movement paths that appear to be Lévy walks, i.e. a random walk where the distribution of move lengths follows an inverse power law. A Lévy walk is known to be the optimal search strategy of a particular class of random walks in certain environments; hence, it is important to distinguish correctly between Lévy walks and other types of random walks in observed animal movement paths. Evidence of a power law distribution in the step length distribution of observed animal movement paths is often used to classify a particular movement path as a Lévy walk. However, there is some doubt about the accuracy of early studies that apparently found Lévy walk behaviour. A recently accepted method to determine whether a movement path truly exhibits Lévy walk behaviour is based on an analysis of move lengths with a maximum likelihood estimate using Akaike weights. Here, we show that simulated (non-Lévy) random walks representing different types of animal movement behaviour (a composite correlated random walk; pooled data from a set of random walks with different levels of correlation and three-dimensional correlated random walks projected into one dimension) can all show apparent power law behaviour typical of Lévy walks when using the maximum likelihood estimation method. The probability of the movement path being identified as having a power law step distribution is related to both the sampling rate used by the observer and the way that ‘turns’ or ‘reorientations’ in the movement path are designated. However, identification is also dependent on the nature and properties of the simulated path, and there is currently no standard method of observation and analysis that is robust for all cases. Our results indicate that even apparently robust maximum likelihood methods can lead to a mismatch between pattern and process, as paths arising from non-Lévy walks exhibit Lévy-like patterns.     

Polarization splitting of the Alfvén wave spectrum in a dipole magnetosphere with a rotating plasma

Alfvén waves in a dipole magnetosphere with a rotating plasma are studied theoretically. The plasma-motion-related properties of azimuthally small-scale standing Alfvén waves having nearly poloidal or nearly toroidal polarization are analyzed. Equations are obtained that describe the longitudinal (along the magnetic field) structure and spectra of the waves having such polarizations. The equations obtained are then solved both analytically (in the Wentzel-Kramers-Brillouin approximation) and numerically. Attention is focused on the polarization splitting of the spectrum—the difference between the eigenfrequencies of the toroidally and poloidally polarized Alfvén waves. The distribution of this difference in a direction across the magnetic shells is analyzed. It is shown that, unlike in the models in which the plasma is assumed to be at rest, taking into account rotation of the magnetosphere plasma results in an additional splitting of the spectrum of the poloidal Alfvén waves due to the difference in their azimuthal mode numbers.     

pyActigraphy: Open-source python package for actigraphy data visualization and analysis

Over the past 40 years, actigraphy has been used to study rest-activity patterns in circadian rhythm and sleep research. Furthermore, considering its simplicity of use, there is a growing interest in the analysis of large population-based samples, using actigraphy. Here, we introduce pyActigraphy, a comprehensive toolbox for data visualization and analysis including multiple sleep detection algorithms and rest-activity rhythm variables. This open-source python package implements methods to read multiple data formats, quantify various properties of rest-activity rhythms, visualize sleep agendas, automatically detect rest periods and perform more advanced signal processing analyses. The development of this package aims to pave the way towards the establishment of a comprehensive open-source software suite, supported by a community of both developers and researchers, that would provide all the necessary tools for in-depth and large scale actigraphy data analyses.     

On the possibility of reflection of Alfvén waves in a curvilinear magnetic field

The propagation of Alfvén waves in a plasma immersed in a curvilinear magnetic field is investigated by using a 2D model. The waves are described by a 1D equation that formally coincides with the equation for the case of a quasi-uniform straight magnetic field with a modified Alfvén velocity that takes into account the longitudinal dependence of the Lame coefficients. It is shown that toroidal and poloidal Alfvén modes depend differently on the magnetic-field geometry. In the case of a 2D plane-parallel configuration of the magnetic field, poloidal modes are efficiently reflected from regions where the magnetic field lines sharply converge or diverge. This effect can result in the formation of open-field-line Alfvén quasi-resonators.