GPU-Accelerated Generation of the Molecular Surface

Alhazzazi, Mousa ORCID: https://orcid.org/0000-0001-7451-2509, Hayward, Steven ORCID: https://orcid.org/0000-0001-6959-2604 and Laycock, Stephen D. (2020) GPU-Accelerated Generation of the Molecular Surface. In: Eurographics Conference. UNSPECIFIED.

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Abstract

A variety of visualisation methods have been developed for displaying molecular structures. The solvent-excluded surface (SES) or molecular surface is one of the most popular and useful depictions as it helps to identify binding-site cavities. The molecular surface is particularly useful therefore for interactive molecular docking tools. Docking tools that incorporate molecular flexibility bring new challenges as the molecular surface must be recomputed in real time as the molecule changes shape in interaction with a ligand. Here we compute the SES by using a GPU-accelerated Marching Cubes algorithm which promises to lead to real-time surface generation for small- to medium-sized biomolecules undergoing conformational change.

Item Type:	Book Section
Faculty \ School:	Faculty of Science > School of Computing Sciences
UEA Research Groups:	Faculty of Science > Research Groups > Computational Biology Faculty of Science > Research Groups > Interactive Graphics and Audio
Depositing User:	LivePure Connector
Date Deposited:	12 Mar 2020 03:47
Last Modified:	20 Apr 2023 15:30
URI:	https://ueaeprints.uea.ac.uk/id/eprint/74479
DOI:	10.2312/egp.20201038

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