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We describe a system for visualization and editing of data in a computational chemistry environment. The system is a collaborative tool allowing researchers using virtual reality and/or desktop computer displays to work together on results…
Chemists now routinely use software as part of their work. For example, virtual chemistry allows chemical reactions to be simulated. In particular, a selection of software is available for the visualisation of complex 3-dimensional…
Procedural models (i.e. symbolic programs that output visual data) are a historically-popular method for representing graphics content: vegetation, buildings, textures, etc. They offer many advantages: interpretable design parameters,…
Genomic data visualization is essential for interpretation and hypothesis generation as well as a valuable aid in communicating discoveries. Visual tools bridge the gap between algorithmic approaches and the cognitive skills of…
Buildings are beautiful mathematical objects tying a variety of subjects in algebra and geometry together in a very direct sense. They form a natural bridge to visualising more complex principles in group theory. As such they provide an…
A large multitude of scientific computing tools is available today. This article gives an overview of available tools and explains the main application fields. In addition basic principles of number representations in computing and the…
The first step in the construction of a regression model or a data-driven analysis, aiming to predict or elucidate the relationship between the atomic scale structure of matter and its properties, involves transforming the Cartesian…
Several visualization schemes have been developed for imaging materials at the atomic level through atom probe tomography. The main shortcoming of these tools is their inability to parallel process data using multi-core computing units to…
A visual programming language uses pictorial tools such as diagrams to represent its structural units and control stream. It is useful for enhancing understanding, maintenance, verification, testing, and parallelism. This paper proposes a…
Computation, the use of a computer to solve, simulate, or visualize a physical problem, has revolutionized how physics research is done. Computation is used widely to model systems, to simulate experiments, and to analyze data. Yet, in most…
Analysis of genomics data is central to nearly all areas of modern biology. Despite significant progress in artificial intelligence (AI) and computational methods, these technologies require significant human oversight to generate novel and…
In nuclear engineering studies, uncertainty and sensitivity analyses of simulation computer codes can be faced to the complexity of the input and/or the output variables. If these variables represent a transient or a spatial phenomenon, the…
Making quantum mechanical equations and concepts come to life through interactive simulation and visualization are commonplace for augmenting learning and teaching. However, graphical visualizations nearly always exhibit a set of hard-coded…
Understanding the behaviour of biological systems requires a complex setting of in vitro and in vivo experiments, which attracts high costs in terms of time and resources. The use of mathematical models allows researchers to perform…
Molecular dynamics simulations have a prominent role in biophysics and drug discovery due to the atomistic information they provide on the structure, energetics and dynamics of biomolecules. Specialized software packages are required to…
The best way to understand complex data structures or algorithm is to see them in action. The present work presents a new tool, especially useful for students and lecturers in computer science. It is written in Java and developed at…
Graphs are central to the chemical sciences, providing a natural language to describe molecules, proteins, reactions, and industrial processes. They capture interactions and structures that underpin materials, biology, and medicine. This…
Graphs are common mathematical structures that are visual and intuitive. They constitute a natural and seamless way for system modelling in science, engineering and beyond, including computer science, biology, business process modelling,…
Mathematical and numerical modeling is an increasingly important, yet often neglected, topic for biology students. We have found Glowscript to facilitate teaching and introducing computer simulations to students. In particular, the built-in…
Drug discovery aims at designing novel molecules with specific desired properties for clinical trials. Over past decades, drug discovery and development have been a costly and time consuming process. Driven by big chemical data and AI, deep…