GPU-Accelerated Generation of the Molecular Surface
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Date
2020
Journal Title
Journal ISSN
Volume Title
Publisher
The Eurographics Association
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.
Description
@inproceedings{10.2312:egp.20201038,
booktitle = {Eurographics 2020 - Posters},
editor = {Ritschel, Tobias and Eilertsen, Gabriel},
title = {{GPU-Accelerated Generation of the Molecular Surface}},
author = {Alhazzazi, Mousa and Hayward, Steven and Laycock, Stephen D.},
year = {2020},
publisher = {The Eurographics Association},
ISSN = {1017-4656},
ISBN = {978-3-03868-104-5},
DOI = {10.2312/egp.20201038}
}