Now showing items 1-15 of 15

    • A general illumination model for molecular visualization 

      Hermosilla Casajús, Pedro; Vázquez Alcocer, Pere Pau; Vinacua Pla, Álvaro; Ropinski, Timo (2018-06)
      Article
      Open Access
      Several visual representations have been developed over the years to visualize molecular structures, and to enable a better understanding of their underlying chemical processes. Today, the most frequently used atom-based ...
    • Adaptive breakwaters with inflatable elements for coastal protection. Preliminary numerical estimation of their performance 

      Ryzhakov, Pavel; Hermosilla Casajús, Pedro; Ubach Fuentes, Pere-Andreu; Oñate Ibáñez de Navarra, Eugenio (2022-05)
      Article
      Open Access
      Excessive erosion of sand beaches defines a serious problem worldwide and is particularly pronounced in the Mediterranean region. One of the typical mea- sures for alleviating this erosion consists in building rigid ...
    • Advanced inspection techniques for molecular simulations 

      Hermosilla Casajús, Pedro (Universitat Politècnica de Catalunya, 2017-07-13)
      Doctoral thesis
      Open Access
      Molecular dynamics simulations are computer simulations of the physical movements of atoms and molecules, and the interactions between them. In the particular cases we focus on (pharmaceutical drug design and enzymatic ...
    • Enabling viewpoint learning through dynamic label generation 

      Schelling, Michael; Hermosilla Casajús, Pedro; Vázquez Alcocer, Pere Pau; Ropinski, Timo (2021-05)
      Article
      Open Access
      Optimal viewpoint prediction is an essential task in many computer graphics applications. Unfortunately, common viewpointqualities suffer from two major drawbacks: dependency on clean surface meshes, which are not always ...
    • High quality illustrative effects for molecular rendering 

      Hermosilla Casajús, Pedro; Guallar, Víctor; Vinacua Pla, Álvaro; Vázquez Alcocer, Pere Pau (2016-02)
      Article
      Restricted access - publisher's policy
      All-atom simulations are crucial in biotechnology. In Pharmacology, for example, molecular knowledge of protein-drug interactions is essential in the understanding of certain pathologies and in the development of improved ...
    • Improving dimensionality reduction projections for data visualization 

      Rafieian, Bardia; Hermosilla Casajús, Pedro; Vázquez Alcocer, Pere Pau (Multidisciplinary Digital Publishing Institute, 2023-09-04)
      Article
      Open Access
      In data science and visualization, dimensionality reduction techniques have been extensively employed for exploring large datasets. These techniques involve the transformation of high-dimensional data into reduced versions, ...
    • Improving perception of molecular surface visualizations by incorporating translucency effects 

      Hermosilla Casajús, Pedro; Maisch, Sebastian; Vázquez Alcocer, Pere Pau; Ropinski, Timo (European Association for Computer Graphics (Eurographics), 2018)
      Conference report
      Open Access
      Molecular surfaces are a commonly used representation in the analysis of molecular structures as they provide a compact description of the space occupied by a molecule and its accessibility. However, due to the high ...
    • Interactive GPU-based generation of solvent-excluded surfaces 

      Hermosilla Casajús, Pedro; Krone, Michael; Guallar, Víctor; Vázquez Alcocer, Pere Pau; Vinacua Pla, Álvaro; Ropinski, Timo (Springer, 2017-05-08)
      Article
      Open Access
      The solvent-excluded surface (SES) is a popular molecular representation that gives the boundary of the molecular volume with respect to a specific solvent. SESs depict which areas of a molecule are accessible by a specific ...
    • Interactive inspection of complex multi-object industrial assemblies 

      Argudo Medrano, Óscar; Besora Vilardaga, Isaac; Brunet Crosa, Pere; Creus López, Carles; Hermosilla Casajús, Pedro; Navazo Álvaro, Isabel; Vinacua Pla, Álvaro (2016-10-01)
      Article
      Open Access
      The use of virtual prototypes and digital models containing thousands of individual objects is commonplace in complex industrial applications like the cooperative design of huge ships. Designers are interested in selecting ...
    • Intrinsic-extrinsic convolution and pooling for learning on 3D protein structures 

      Hermosilla Casajús, Pedro; Schäfer, Marco; Lang, Matej; Fackelmann, Gloria; Vázquez Alcocer, Pere Pau; Kozliková, Barbora; Krone, Michael; Ritschel, Tobias; Ropinski, Timo (OpenReview.net, 2021)
      Conference lecture
      Open Access
      Proteins perform a large variety of functions in living organisms and thus play a key role in biology. However, commonly used algorithms in protein learning were not specifically designed for protein data, and are therefore ...
    • Learning human viewpoint preferences from sparsely annotated models 

      Hartwig, Sebastian; Schelling, Michael; Onzenoodt, Christian van; Vázquez Alcocer, Pere Pau; Hermosilla Casajús, Pedro; Ropinski, Timo (2022-09)
      Article
      Open Access
      View quality measures compute scores for given views and are used to determine an optimal view in viewpoint selection tasks. Unfortunately, despite the wide adoption of these measures, they are rather based on computational ...
    • Monte Carlo convolution for learning on non-uniformly sampled point clouds 

      Hermosilla Casajús, Pedro; Ristchel, Tobias; Vázquez Alcocer, Pere Pau; Vinacua Pla, Álvaro; Ropinski, Timo (2018-11)
      Article
      Open Access
      Deep learning systems extensively use convolution operations to process input data. Though convolution is clearly defined for structured data such as 2D images or 3D volumes, this is not true for other data types such as ...
    • Visual analysis of protein-ligand interactions 

      Vázquez Alcocer, Pere Pau; Hermosilla Casajús, Pedro; Guallar, Víctor; Estrada, Jorge; Vinacua Pla, Álvaro (2018-06)
      Article
      Open Access
      The analysis of protein-ligand interactions is complex because of the many factors at play. Most current methods for visual analysis provide this information in the form of simple 2D plots, which, besides being quite space ...
    • Visualización Ilustrativa de Fibras Cerebrales 

      Hermosilla Casajús, Pedro (Universitat Politècnica de Catalunya, 2011-09)
      Master thesis
      Open Access
      Castellano: Di usion Tensor Imaging (DTI) es una técnica de imagen basada en la resonancia magnética (MR), que ofrece una visión única de la organización estructural de la sustancia blanca del cerebro. Esto se consigue ...
    • Visualization of large molecular trajectories 

      Duran Rosich, David; Hermosilla Casajús, Pedro; Ropinski, Timo; Kozliková, Barbora; Vinacua Pla, Álvaro; Vázquez Alcocer, Pere Pau (2018-09-06)
      Article
      Open Access
      The analysis of protein-ligand interactions is a time-intensive task. Researchers have to analyze multiple physico-chemical properties of the protein at once and combine them to derive conclusions about the protein-ligand ...