Browsing MolVa: Workshop on Molecular Graphics and Visual Analysis of Molecular Data by Subject "Applied computing"

Now showing items 1-7 of 7

    • Atomic Accessibility Radii for Molecular Dynamics Analysis 

      Lindow, Norbert; Baum, Daniel; Hege, Hans-Christian (The Eurographics Association, 2018)
      In molecular structure analysis and visualization, the molecule's atoms are often modeled as hard spheres parametrized by their positions and radii. While the atom positions result from experiments or molecular simulations, ...

    • A Massively Parallel CUDA Algorithm to Compute and Visualize the Solvent Excluded Surface for Dynamic Molecular Data 

      Schäfer, Marco; Krone, Michael (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 ...

    • Mesoscope: A Web-based Tool for Mesoscale Data Integration and Curation 

      Autin, Ludovic; Maritan, Martina; Barbaro, Brett A.; Gardner, Adam; Olson, Arthur J.; Sanner, Michel; Goodsell, David S. (The Eurographics Association, 2020)
      Interest is growing for 3D models of the biological mesoscale, the intermediate scale between the nanometer scale of molecular structure and micrometer scale of cellular biology. However, it is currently difficult to gather, ...

    • Mol*: Towards a Common Library and Tools for Web Molecular Graphics 

      Sehnal, David; Rose, Alexander; Koca, Jaroslav; Burley, Stephen; Velankar, Sameer (The Eurographics Association, 2018)
      Advances in experimental techniques are providing access to structures of ever more complex and larger macromolecular systems. Web-browser based visualization and analysis of macromolecular structures and associated data ...

    • PBmapclust: Mapping and Clustering the Protein Conformational Space Using a Structural Alphabet 

      Vetrivel, Iyanar; Hoffmann, Lionel; Guegan, Sean; Offmann, Bernard; Laurent, Adele D. (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 

      Martinez, Xavier; Krone, Michael; Baaden, Marc (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 ...

    • A Virtual and Mixed Reality Platform for Molecular Design & Drug Discovery - Nanome Version 1.24 

      Bennie, Simon J.; Maritan, Martina; Gast, Jonathon; Loschen, Marc; Gruffat, Daniel; Bartolotta, Roberta; Hessenauer, Sam; Leija, Edgardo; McCloskey, Steve (The Eurographics Association, 2023)
      The success of the design and improvement of nanoscale biomolecules like proteins and small molecule drugs relies on a proper understanding of their three-dimensional structures. Nanome's virtual reality/mixed reality ...