Cover Image, Volume 37, Issue 17

详细信息    查看全文

• 刊名：Journal of Computational Chemistry
• 出版年：2016
• 出版时间：June 30, 2016
• 年：2016
• 卷：37
• 期：17
• 页码：i
• 全文大小：3172K
• ISSN：1096-987X

文摘

Modeling the dynamic processes of protein assemblies requires an accurate description of their physico-chemical properties, which are influenced by hydrodynamic interactions. On page 1537 (DOI: g/10.1002/jcc.24368" target="_blank" title="Link to external resource: 10.1002/jcc.24368">10.1002/jcc.24368) Andrey Alekseenko, Olga Kononova, Yaroslav Kholodov, Kenneth A. Marx, and Valeri Barsegov incorporate hydrodynamic coupling into the Cα–based protein model on GPUs using the Truncated Expansion of Rotne–Prager–Yamakawa diffusion tensor. The computed nanomanipulations show the importance of implicit water-mediated many-body effects in describing dynamic transitions in protein assemblies.