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PlayMolecule Viewer is a web-based data visualization toolkit designed to streamline the exploration of data resulting from structural bioinformatics or computer-aided drug design efforts. By harnessing state-of-the-art web technologies…
Decades of hardware, methodological, and algorithmic development have propelled molecular dynamics (MD) simulations to the forefront of materials-modeling techniques, bridging the gap between electronic-structure theory and continuum…
Rigid bodies, made of smaller composite beads, are commonly used to simulate anisotropic particles with molecular dynamics or Monte Carlo methods. To accurately represent the particle shape and to obtain smooth and realistic effective pair…
Visualizations have become an indispensable part of the scientific process. A vibrant ecosystem of visualization tools exists, catering to a wide variety of different needs. Real-time visualizations of numerical simulations offer scientists…
The field of structural bioinformatics has seen significant advances with the use of Molecular Dynamics (MD) simulations of biological systems. The MD methodology has allowed to explain and discover molecular mechanisms in a wide range of…
ASCRIBE-XR, a novel computational platform designed to facilitate the visualization and exploration of 3D volumetric data and mesh data in the context of synchrotron experiments, is described. Using Godot and PC-VR technologies, the…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
The advent of immersive Virtual Reality applications has transformed various domains, yet their integration with advanced artificial intelligence technologies like Visual Language Models remains underexplored. This study introduces a…
Robotic ultrasound systems can enhance medical diagnostics, but patient acceptance is a challenge. We propose a system combining an AI-powered conversational virtual agent with three mixed reality visualizations to improve trust and…
We propose a very simple but realistic enough model which allows to include a large number of molecules in molecular dynamics MD simulations of these bilayers, but nevertheless taking into account molecular charge distributions, flexible…
Modeling and simulation (M&S) has revolutionized the way modern engineered products are designed, tested and evaluated. Yet modeling and simulation is much less frequently applied in the study of natural biological and active matter…
We present a new approach for modelling musculoskeletal anatomy. Unlike previous methods, we do not model individual muscle shapes as geometric primitives (polygonal meshes, NURBS etc.). Instead, we adopt a volumetric segmentation approach…
The complexity of the data generated by (magneto)-hydrodynamic (HD/MHD) simulations requires advanced tools for their analysis and visualization. The dramatic improvements in virtual reality (VR) technologies have inspired us to seek the…
Much of our mechanistic understanding of the functions of biological macromolecules is based on static structural experiments, which can be modelled either as single structures or conformational ensembles. While these provide us with…
Microbiomes are a vital part of the human body, engaging in tasks like food digestion and immune defense. Their structure and function must be understood in order to promote host health and facilitate swift recovery during disease. Due to…
It has been shown that genome spatial structures largely affect both genome activity and DNA function. Knowing this, many researchers are currently attempting to accurately model genome structures. Despite these increased efforts there…
Visual recognition ecosystems (e.g. ImageNet, Pascal, COCO) have undeniably played a prevailing role in the evolution of modern computer vision. We argue that interactive and embodied visual AI has reached a stage of development similar to…
This study presents SALMON VR, a visualization program designed to visualize the time evolution of electronic density changes and vector potentials in virtual reality (VR) space. The time-series electronic density data computed by SALMON…
Improving object manipulation skills through hand-object interaction exercises is crucial for rehabilitation. Despite limited healthcare resources, physical therapists propose remote exercise routines followed up by remote monitoring.…
Computing has revolutionised the study of complex nonlinear systems, both by allowing us to solve previously intractable models and through the ability to visualise solutions in different ways. Using ubiquitous computing infrastructure, we…