Implicit-Solvent Coarse-Grained Simulation with a Fluctuating Interface Reveals a Molecular Mechanism for Peptoid Monolayer Buckling

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• 作者：Thomas K. Haxton ; Ronald N. Zuckermann ; Stephen Whitelam
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2016
• 出版时间：January 12, 2016
• 年：2016
• 卷：12
• 期：1
• 页码：345-352
• 全文大小：695K
• ISSN：1549-9626

文摘

Peptoid polymers form extended two-dimensional nanostructures via an interface-mediated assembly process: the amphiphilic peptoids first adsorb to an air–water interface as a monolayer, then buckle and collapse into free-floating bilayer nanosheets when the interface is compressed. Here, we investigate the molecular mechanism of monolayer buckling by developing a method for incorporating interface fluctuations into an implicit-solvent coarse-grained model. Representing the interface with a triangular mesh controlled by surface tension and surfactant adsorption, we predict the direction of buckling for peptoids with a segregated arrangement of charged side chains and predict that peptoids with with an alternating charge pattern should buckle less easily than peptoids with a segregated charge pattern.