We present Molecular Surface Maps, a novel, view-independent, and concise representation for molecular surfaces. It transfers the well-known world map metaphor to molecular visualization. Our application maps the complex molecular surface to a simple 2D representation through a spherical intermediate, the Molecular Surface Globe. The Molecular Surface Map concisely shows arbitrary attributes of the original molecular surface, such as biochemical properties or geometrical features. This results in an intuitive overview, which allows researchers to assess all molecular surface attributes at a glance. Our representation can be used as a visual summarization of a molecule's interface with its environment. In particular, Molecular Surface Maps simplify the analysis and comparison of different data sets or points in time. Furthermore, the map representation can be used in a Space-time Cube to analyze time-dependent data from molecular simulations without the need for animation. We show the feasibility of Molecular Surface Maps for different typical analysis tasks of biomolecular data.
The photochromic and electrochemical switching capabilities of two dithienylethenes with different substitutions and their self-assembled monolayers on gold surfaces are characterized by in situ NMR-spectroscopy and cyclic voltammetry.
Collaborative exploration of scientific data sets across large high-resolution displays requires both high visual detail as well as low-latency transfer of image data (oftentimes inducing the need to trade one for the other). In this work, we present a system that dynamically adapts the encoding quality in such systems in a way that reduces the required bandwidth without impacting the details perceived by one or more observers. Humans perceive sharp, colourful details, in the small foveal region around the centre of the field of view, while information in the periphery is perceived blurred and colourless. We account for this by tracking the gaze of observers, and respectively adapting the quality parameter of each macroblock used by the H.264 encoder, considering the so-called visual acuity fall-off. This allows to substantially reduce the required bandwidth with barely noticeable changes in visual quality, which is crucial for collaborative analysis across display walls at different locations. We demonstrate the reduced overall required bandwidth and the high quality inside the foveated regions using particle rendering and parallel coordinates.
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