Molecular Simulations and Visualization

Faraday Discussion 169
Erscheinungsjahr 2014
ISBN: 978-1-78262-143-0
Verlag: RSC Publishing

Buch, Englisch, 548 Seiten, Format (B × H): 155 mm x 246 mm, Gewicht: 2677 g

Biology, chemistry and materials science make extensive use of computational methods ranging from applications at the cellular level to detailed atomistic simulations of molecular assemblies, materials or small molecules. Many of these computational methods are nowadays routinely used to complement experimental studies. However, despite maturity of this intrinsically multi-disciplinary field, recent progress in the computational sciences has only slowly found its way into numerical simulations. In particular, the enormous potential of immersive and interactive virtual reality approaches, and advanced visual analysis of simulation data, have not been well explored so far. This title aims to illustrate and discuss the potential of human computer interaction and virtual reality for computational molecular sciences for researchers involved in the natural sciences and computational sciences whilst exploring beyond the boundaries of each discipline.

Fachgebiete

• Naturwissenschaften Biowissenschaften Angewandte Biologie Biophysik
• Technische Wissenschaften Verfahrenstechnik | Chemieingenieurwesen | Biotechnologie Biotechnologie Biotechnologie: Mikrotechnologie, Nanobiotechnologie
• Naturwissenschaften Chemie Physikalische Chemie Thermochemie, Chemische Thermodynamik
• Naturwissenschaften Biowissenschaften Molekularbiologie
• Naturwissenschaften Biowissenschaften Angewandte Biologie Bioinformatik
• Mathematik | Informatik EDV | Informatik Angewandte Informatik Bioinformatik
• Naturwissenschaften Chemie Physikalische Chemie Quantenchemie, Theoretische Chemie
• Naturwissenschaften Physik Angewandte Physik Biophysik

Inhaltsverzeichnis

- Molecular simulations and visualization

- 3D molecular models of whole HIV-1 virions generated with cellPACK

- Innovative interactive flexible docking method for multi-scale reconstruction elucidates dystrophin molecular assembly

- A GPU-accelerated immersive audio-visual framework for interaction with molecular dynamics using consumer depth sensors

- Studying chemical reactivity in a virtual environment

- ExaViz: a flexible framework to analyse, steer and interact with molecular dynamics simulations

- Virtual and augmented reality immersive molecular simulations: general discussion

- Visual analysis for space–time aggregation of biomolecular simulations

- Visualising intrinsic disorder and conformational variation in protein ensembles

- RiboVision suite for visualization and analysis of ribosomes

- NRasslows the rate at which a model lipid bilayer phase separates

- Density based visualization for molecular simulation

- Advanced visualization and visual analytics: general discussion

- GPU-accelerated analysis and visualization of large structures solved by molecular dynamics flexible fitting

- Visualising and controlling the flow in biomolecular systems at and between multiple scales: from atoms to hydrodynamics at different locations in time and space

- Allosteric pathway identification through network analysis: from molecular dynamics simulations to interactive 2D and 3D graphs

- Haptic-driven, interactive drug design: implementing a GPU-based approach to evaluate the induced fit effect

- Accelerating electrostatic pair methods on graphical processing units to study molecules in supercritical carbon dioxide

- A real-time proximity querying algorithm for haptic-based molecular docking

- Computing power revolution and new algorithms: GP-GPUs, clouds and more: general discussion

- Immune Attack players perform better on a test of cellular immunology and self confidence than their classmates who play a control video game

- Udock, the interactive docking entertainment system

- Exploring genomes with a game engine

- Methodologies for the analysis of instantaneous lipid diffusion in md simulations of large membrane systems

- Rapid decomposition and visualisation of protein–ligand binding free energies by residue and by water

- Applications and serious games: from docking to protein folding: general discussion

- Impressions by a dinosaur– summary of Faraday discussion 169: molecular simulations and visualization

Über Autor(innen)

Faraday Discussions documents a long-established series of Faraday Discussion meetings which provide a unique international forum for the exchange of views and newly acquired results in developing areas of physical chemistry, biophysical chemistry and chemical physics. The papers presented are published in the Faraday Discussion volume together with a record of the discussion contributions made at the meeting. Faraday Discussions therefore provide an important record of current international knowledge and views in the field concerned. The latest (2012) impact factor of Faraday Discussions is 3.82.