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The University of Southampton
Interdisciplinary Research Excellence

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.

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