Browsing MolVa: Workshop on Molecular Graphics and Visual Analysis of Molecular Data 2019 by Subject "Applied computing"
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A Massively Parallel CUDA Algorithm to Compute and Visualize the Solvent Excluded Surface for Dynamic Molecular Data
(The Eurographics Association, 2019)The interactive visualization of molecular surfaces can help users to understand the dynamic behavior of proteins in molecular dynamics simulations. These simulations play an important role in biochemical and pharmaceutical ... -
PBmapclust: Mapping and Clustering the Protein Conformational Space Using a Structural Alphabet
(The Eurographics Association, 2019)Analyzing the data from molecular dynamics simulation of biological macromolecules like proteins is challenging. We propose a simple tool called PBmapclust that is based on a well established structural alphabet called ... -
QuickSES: A Library for Fast Computation of Solvent Excluded Surfaces
(The Eurographics Association, 2019)Recently, several fast methods to compute Solvent Excluded Surfaces (SES) on GPUs have been presented. While these published methods reportedly yield interesting and useful results, up to now no public, freely accessible ...