López Gustavo E, Cruz Anthony, Sepulveda-Chervony Melyorise, López-Garriga Juan, Torres-Lugo Madeline
Department of Chemistry, University of Puerto Rico, at Mayagüez, Mayagüez, P.R. 00681 USA ; Department of Chemistry, Lehman College-CUNY, Bronx, NY 10468 USA.
J Biol Phys. 2012 Jun;38(3):383-95. doi: 10.1007/s10867-011-9259-z. Epub 2012 Feb 2.
By implementing a simple reduced dimensionality model to describe the interactions in finite systems composed of two seven-amino-acid peptides, the thermodynamic properties of ordered and disordered aggregates were computed. Within this model, the hydrophobicity of each amino acid was varied, and the stability of the systems computed. Accurate averages in the canonical ensemble were obtained using various replica exchange Monte Carlo algorithms. Low and high temperature regions were encountered where the ordered and disordered aggregates were stabilized. It was observed that as the degree of hydrophobicity increased, the stability of the aggregates increased, with a significant energetic stabilization obtained for the ordered aggregates. Upon decreasing the concentration of the solution, the stability of the amorphous aggregates increased when compared to the ordered systems.
通过实施一个简单的降维模型来描述由两个七肽组成的有限系统中的相互作用，计算了有序和无序聚集体的热力学性质。在该模型中，改变每个氨基酸的疏水性，并计算系统的稳定性。使用各种复制交换蒙特卡罗算法获得了正则系综中的精确平均值。遇到了有序和无序聚集体稳定的低温和高温区域。观察到随着疏水性程度的增加，聚集体的稳定性增加，有序聚集体获得了显著的能量稳定。与有序系统相比，降低溶液浓度时，无定形聚集体的稳定性增加。
