Coarse-graining the Self-assembly of -helical Protein Building Blocks

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• 作者：David Curc&oacute ; Ruth Nussinov ; Carlos Alemá ; n
• 刊名：Journal of Physical Chemistry B
• 出版年：2007
• 出版时间：December 20, 2007
• 年：2007
• 卷：111
• 期：50
• 页码：14006 - 14011
• 全文大小：228K
• 年卷期：v.111,no.50(December 20, 2007)
• ISSN：1520-5207

文摘

Nanotubular structures constructed using self-assembled -helical protein building blocks one atop the otherhave been coarsened to develop a mesoscopic potential that reproduces the intermolecular interaction energiesprovided by atomistic force-fields. The resulting potential consists of an analytical expression that dependsexclusively on the distance and the relative orientation between the two interacting entities. In spite of itscomplexity, this coarse-grained potential reproduces satisfactorily the energetic properties of two interactingbuilding blocks. The coarse-grained potential has been used to predict that the interaction between buildingblocks formed by residues 131-165 of E. coli galactoside acteyltransferase becomes repulsive when the sizeof the nanotube is larger than a threshold, that is, about 45 self-assembled building blocks.