Mondal Jagannath, Sung Bong June, Yethiraj Arun
Department of Chemistry, University of Wisconsin, Madison, Wisconsin 53706, USA.
J Phys Chem B. 2009 Jul 16;113(28):9379-85. doi: 10.1021/jp903341u.
The sequence-directed organization of self-assembled monolayers of amphiphilic beta-peptides adsorbed on gold surfaces is studied using Monte Carlo simulations. A phenomenological model is presented in which each (helical) molecule is represented by a rigid nanorod; side groups are placed at appropriate locations. This model can distinguish between globally amphiphilic (GA) and nonglobally amphiphilic (iso-GA) sequence isomers. The simulations show that the GA isomers have a high degree of orientational order that is not exhibited by the iso-GA isomers, which is consistent with experiment (Pomerantz et al. Chem. Mater. 2007, 19, 4436). The effect of surface coverage and relative strength of electrostatic, hydrophilic, and hydrophobic interactions on the self-assembly of beta-peptides is quantified.
使用蒙特卡罗模拟研究了吸附在金表面的两亲性β-肽自组装单分子层的序列导向组织。提出了一种现象学模型，其中每个（螺旋）分子由刚性纳米棒表示；侧基放置在适当位置。该模型可以区分全局两亲性（GA）和非全局两亲性（iso-GA）序列异构体。模拟表明，GA异构体具有高度的取向有序性，而异构-GA异构体则没有，这与实验结果一致（Pomerantz等人，《化学材料》，2007年，19卷，4436页）。量化了表面覆盖率以及静电、亲水和疏水相互作用的相对强度对β-肽自组装的影响。
