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Carbohydrate-derived amphiphilic macromolecules: a biophysical structural characterization and analysis of binding behaviors to model membranes.
The design and synthesis of enhanced membrane-intercalating biomaterials for drug delivery or vascular membrane targeting is currently challenged by the lack of screening and prediction tools. The present work demonstrates the generation of a Quantitative Structural Activity Relationship model (QSAR) to make a priori predictions. Amphiphilic macromolecules (AMs) "stealth lipids" built on aldaric and uronic acids frameworks attached to poly(ethylene glycol) (PEG) polymer tails were developed to form self-assembling micelles. In the present study, a defined set of novel AM structures were investigated in terms of their binding to lipid membrane bilayers using Quartz Crystal Microbalance with Dissipation (QCM-D) experiments coupled with computational coarse-grained molecular dynamics (CG MD) and all-atom MD (AA MD) simulations. The CG MD simulations capture the insertion dynamics of the AM lipophilic backbones into the lipid bilayer with the PEGylated tail directed into bulk water. QCM-D measurements with Voigt viscoelastic model analysis enabled the quantitation of the mass gain and rate of interaction between the AM and the lipid bilayer surface. Thus, this study yielded insights about variations in the functional activity of AM materials with minute compositional or stereochemical differences based on membrane binding, which has translational potential for transplanting these materials in vivo. More broadly, it demonstrates an integrated computational-experimental approach, which can offer a promising strategy for the in silico design and screening of therapeutic candidate materials
Reflectance Transformation Imaging (RTI) System for Ancient Documentary Artefacts
This tutorial summarises our uses of reflectance transformation imaging in archaeological contexts. It introduces the UK AHRC funded project reflectance Transformation Imaging for Anciant Documentary Artefacts and demonstrates imaging methodologies
Concept-driven visualization for terascale data analytics
Over the past couple of decades the amount of scientific data sets has exploded. The science community has since been facing the common problem of being drowned in data, and yet starved of information. Identification and extraction of meaningful features from large data sets has become one of the central problems of scientific research, for both simulation as well as sensory data sets. The problems at hand are multifold and need to be addressed concurrently to provide scientists with the necessary tools, methods, and systems. Firstly, the underlying data structures and management need to be optimized for the kind of data most commonly used in scientific research, i.e. terascale time-varying, multi-dimensional, multi-variate, and potentially non-uniform grids. This implies avoidance of data duplication, utilization of a transparent query structure, and use of sophisticated underlying data structures and algorithms.Secondly, in the case of scientific data sets, simplistic queries are not a sufficient method to describe subsets or features. For time-varying data sets, many features can generally be described as local events, i.e. spatially and temporally limited regions with characteristic properties in value space. While most often scientists know quite well what they are looking for in a data set, at times they cannot formally or definitively describe their concept well to computer science experts, especially when based on partially substantiated knowledge. Scientists need to be enabled to query and extract such features or events directly and without having to rewrite their hypothesis into an inadequately simple query language. Thirdly, tools to analyze the quality and sensitivity of these event queries itself are required. Understanding local data sensitivity is a necessity for enabling scientists to refine query parameters as needed to produce more meaningful findings.Query sensitivity analysis can also be utilized to establish trends for event-driven queries, i.e. how does the query sensitivity differ between locations and over a series of data sets. In this dissertation, we present an approach to apply these interdependent measures to aid scientists in better understanding their data sets. An integrated system containing all of the above tools and system parts is presented
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