Browsing MolVa: Workshop on Molecular Graphics and Visual Analysis of Molecular Data by Title
Now showing items 1-19 of 19
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An Accelerated Online PCA with O(1) Complexity for Learning Molecular Dynamics Data
(The Eurographics Association, 2018)In this paper, we discuss the problem of decomposing complex and large Molecular Dynamics trajectory data into simple low-resolution representation using Principal Component Analysis (PCA). Since applying standard PCA for ... -
Atomic Accessibility Radii for Molecular Dynamics Analysis
(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 Collaborative Molecular Graphics Tool for Knowledge Dissemination with Augmented Reality and 3D Printing
(The Eurographics Association, 2021)We propose in this article a concept called "augmented 3D printing with molecular modeling" as an application framework. Visualization is an essential means to represent complex biochemical and biological objects in order ... -
Improved Umbrella Visualization implemented in UnityMol gives valuable insight on sugar/protein interplay
(The Eurographics Association, 2020)Among the various post-translational modifications, N-glycosylations are particularly important. They are linked to asparagine residues and their function as well as the one of the protein can be altered by modifications ... -
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 ... -
Mesoscope: A Web-based Tool for Mesoscale Data Integration and Curation
(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
(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 ... -
Molecular Binding in a Visuohaptic Environment: An Enhanced Approach in STEM Learning
(The Eurographics Association, 2020)Learning science, technology, engineering, and mathematics (STEM) can be dull in the absence of adequate incentives; students may lose interest in STEM subjects during their high school education. This could result in a ... -
MolFind - Integrated Multi-Selection Schemes for Complex Molecular Structures
(The Eurographics Association, 2019)Selecting components and observing changes of properties and configurations over time is an important step in the analysis of molecular dynamics (MD) data. In this paper, we present a selection tool combining text-based ... -
MolVA 2018: Frontmatter
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MolVa 2019: Frontmatter
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MolVa 2020: Frontmatter
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MolVa 2021: Frontmatter
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MolVa 2023: Frontmatter
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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 ... -
The Vesicle Builder - A Membrane Packing Algorithm for the CELLmicrocosmos MembraneEditor
(The Eurographics Association, 2020)For a long time, the major focus of membrane simulations was laid on rectangular membrane patches based on the fluid mosaic model. Because of the computational performance of today's computer hardware, it is now possible ... -
VIA-MD: Visual Interactive Analysis of Molecular Dynamics
(The Eurographics Association, 2018)We present a visual exploration environment tailored for large-scale spatio-temporal molecular dynamics simulation data. The environment is referred to as VIA-MD (visual interactive analysis of molecular dynamics) and has ... -
A Virtual and Mixed Reality Platform for Molecular Design & Drug Discovery - Nanome Version 1.24
(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 ...