Molecular Simulations and Visualization

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.

• Molecular simulations and visualization3D molecular models of whole HIV-1 virions generated with cellPACKInnovative interactive flexible docking method for multi-scale reconstruction elucidates dystrophin molecular assemblyA GPU-accelerated immersive audio-visual framework for interaction with molecular dynamics using consumer depth sensorsStudying chemical reactivity in a virtual environmentExaViz: a flexible framework to analyse, steer and interact with molecular dynamics simulationsVirtual and augmented reality immersive molecular simulations: general discussionVisual analysis for space–time aggregation of biomolecular simulationsVisualising intrinsic disorder and conformational variation in protein ensemblesRiboVision suite for visualization and analysis of ribosomesNRasslows the rate at which a model lipid bilayer phase separatesDensity based visualization for molecular simulationAdvanced visualization and visual analytics: general discussionGPU-accelerated analysis and visualization of large structures solved by molecular dynamics flexible fittingVisualising and controlling the flow in biomolecular systems at and between multiple scales: from atoms to hydrodynamics at different locations in time and spaceAllosteric pathway identification through network analysis: from molecular dynamics simulations to interactive 2D and 3D graphsHaptic-driven, interactive drug design: implementing a GPU-based approach to evaluate the induced fit effectAccelerating electrostatic pair methods on graphical processing units to study molecules in supercritical carbon dioxideA real-time proximity querying algorithm for haptic-based molecular dockingComputing power revolution and new algorithms: GP-GPUs, clouds and more: general discussionImmune Attack players perform better on a test of cellular immunology and self confidence than their classmates who play a control video gameUdock, the interactive docking entertainment systemExploring genomes with a game engineMethodologies for the analysis of instantaneous lipid diffusion in md simulations of large membrane systemsRapid decomposition and visualisation of protein–ligand binding free energies by residue and by waterApplications and serious games: from docking to protein folding: general discussionImpressions by a dinosaur– summary of Faraday discussion 169: molecular simulations and visualization