Molecular modelling- now fun and colourful! Event
- Time:
- 16:00 - 17:00
- Date:
- 13 May 2011
- Venue:
- Building 58, Room 1077
Event details
Studying macromolecular assemblies interactively is becoming an increasingly appealing approach to molecular modeling [1]. Interactive simulations are precious in exploring and generating hypotheses. They introduce a human factor and benefit from the user's experience and insight. By using a 3D haptic device, molecules can be manipulated with great precision and interactions can be felt by the user in real time via tactile feedback. With a focus on interactive approaches to study macromolecular structure, flexibility and interactions, I will describe several investigations of enzymatic systems and membrane proteins. In this context, visualisation can be another limiting factor, and I will illustrate the possibilities offered by novel GPU implementations of molecular structure depiction with methods such as shader-based ray-casting [2].
http://cmg.soton.ac.uk/events/event-281/
Haptic devices in molecular modelling
Complex Systems Simulation Seminar Series (CS^4)
from the Institute for Complex Systems Simulation , the Complexity in Real-World Contexts USRG , the Computational Modelling Group and the Computational Systems Chemistry section (School of Chemistry).
Abstract
Studying macromolecular assemblies interactively is becoming an increasingly appealing approach to molecular modeling [1]. Interactive simulations are precious in exploring and generating hypotheses. They introduce a human factor and benefit from the user's experience and insight. By using a 3D haptic device, molecules can be manipulated with great precision and interactions can be felt by the user in real time via tactile feedback.
With a focus on interactive approaches to study macromolecular structure, flexibility and interactions, I will describe several investigations of enzymatic systems and membrane proteins. In this context, visualisation can be another limiting factor, and I will illustrate the possibilities offered by novel GPU implementations of molecular structure depiction with methods such as shader-based ray-casting [2].
[1] Delalande & al, Complex Molecular Assemblies at hand via Interactive Simulations, J. Comput. Chem. 30, 2009, 2375-2387 [2] Chavent & al, GPU-powered tools boost molecular visualization, Brief. Bioinf., doi:10.1093/bib/bbq089 (online)
Refreshments
Available from 3:30pm, lecture starts at 4pm.