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Background: Residual Dipolar Couplings (RDCs) have emerged in the past two decades as an informative source of experimental restraints for the study of structure and dynamics of biological macromolecules and complexes. The REDCAT software package was previously introduced for the analysis of molecular structures using RDC data. Here we report additional features that have been included in this software package in order to expand the scope of its analyses. We first discuss the features that enhance REDCATs user-friendly nature, such as the integration of a number of analyses into one single operation and enabling convenient examination of a structural ensemble in order to identify the most suitable structure. We then describe the new features which expand the scope of RDC analyses, performing exercises that utilize both synthetic and experimental data to illustrate and evaluate different features with regard to structure refinement and structure validation. Results: We establish the seamless interaction that takes place between REDCAT, VMD, and Xplor-NIH in demonstrations that utilize our newly developed REDCAT-VMD and XplorGUI interfaces. These modules enable visualization of RDC analysis results on the molecular structure displayed in VMD and refinement of structures with Xplor-NIH, respectively. We also highlight REDCAT’s Error-Analysis feature in reporting the localized fitness of a structure to RDC data, which provides a more effective means of recognizing local structural anomalies. This allows for structurally sound regions of a molecule to be identified, and for any refinement efforts to be focused solely on locally distorted regions. Conclusions: The newly engineered REDCAT software package, which is available for download via the WWW from http://ifestos.cse.sc.edu, has been developed in the Object Oriented C++ environment. Our most recent enhancements to REDCAT serve to provide a more complete RDC analysis suite, while also accommodating a more user-friendly experience, and will be of great interest to the community of researchers and developers since it hides the complications of software development. [ABSTRACT FROM AUTHOR]

Background: Transmission dynamics of mosquito-borne viruses such as dengue, Zika and chikungunya are affected by the longevity of the adult female mosquito. Environmental conditions influence the survival of adult female Aedes mosquitoes, the primary vectors of these viruses. While the association of temperature with Aedes mortality has been relatively well-explored, the role of humidity is less established. The current study's goals were to compile knowledge of the influence of humidity on adult survival in the important vector species Aedes aegypti and Ae. albopictus, and to quantify this relationship while accounting for the modifying effect of temperature. Methods: We performed a systematic literature review to identify studies reporting experimental results informing the relationships among temperature, humidity and adult survival in Ae. aegypti and Ae. albopictus. Using a novel simulation approach to harmonize disparate survival data, we conducted pooled survival analyses via stratified and mixed effects Cox regression to estimate temperature-dependent associations between humidity and mortality risk for these species across a broad range of temperatures and vapor pressure deficits. Results: After screening 1517 articles, 17 studies (one in semi-field and 16 in laboratory settings) met inclusion criteria and collectively reported results for 192 survival experiments. We review and synthesize relevant findings from these studies. Our stratified model estimated a strong temperature-dependent association of humidity with mortality in both species, though associations were not significant for Ae. albopictus in the mixed effects model. Lowest mortality risks were estimated around 27.5 °C and 21.5 °C for Ae. aegypti and Ae. albopictus, respectively, and mortality increased non-linearly with decreasing humidity. Aedes aegypti had a survival advantage relative to Ae. albopictus in the stratified model under most conditions, but species differences were not significant in the mixed effects model. Conclusions: Humidity is associated with mortality risk in adult female Ae. aegypti in controlled settings. Data are limited at low humidities, temperature extremes, and for Ae. albopictus, and further studies should be conducted to reduce model uncertainty in these contexts. Desiccation is likely an important factor in Aedes population dynamics and viral transmission in arid regions. Models of Aedes-borne virus transmission may be improved by more comprehensively representing humidity effects. [ABSTRACT FROM AUTHOR]