High performance computing for three-dimensional agent-based molecular models
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- 作者：G. Pé ; rez-Rodrí ; gueza ; gprodriguez2@esei.uvigo.es" class="auth_mail" title="E-mail the corresponding author ; M. Pé ; rez-Pé ; reza ; mpperez3@esei.uvigo.es" class="auth_mail" title="E-mail the corresponding author ; F. Fdez-Riverolaa ; riverola@uvigo.es" class="auth_mail" title="E-mail the corresponding author ; A. Lourenç ; oa ; b ; analia@uvigo.es" class="auth_mail" title="E-mail the corresponding author
- 关键词：Cellular systems ; Agent-based modelling ; Three-dimensional model representation ; Individual molecule simulation ; Distributed computing
- 刊名：Journal of Molecular Graphics and Modelling
- 出版年：2016
- 出版时间：July 2016
- 年：2016
- 卷：68
- 期：Complete
- 页码：68-77
- 全文大小：2284 K
文摘
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Agent-based simulations are increasingly popular in exploring and understanding cellular systems.
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Molecular models are computationally demanding but are crucial to study key cellular phenomena such as molecular crowding.
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The proposed agent-based approaches contribute to high performance three-dimensional molecular simulation.
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Our approaches may be implemented in typical Life Sciences research centres and do not require specialised computing skills.
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Our approaches may be applied to any model at molecular level and have the potential of being used in any agent-based tool.