Bachmann Michael, Arkin Handan, Janke Wolfhard
Institut für Theoretische Physik, Universität Leipzig, Germany.
Phys Rev E Stat Nonlin Soft Matter Phys. 2005 Mar;71(3 Pt 1):031906. doi: 10.1103/PhysRevE.71.031906. Epub 2005 Mar 17.
We have performed multicanonical simulations of hydrophobic-hydrophilic heteropolymers with two simple effective, coarse-grained off-lattice models to study the influence of specific interactions in the models on conformational transitions of selected sequences with 20 monomers. Another aspect of the investigation was the comparison with the purely hydrophobic homopolymer and the study of general conformational properties induced by the "disorder" in the sequence of a heteropolymer. Furthermore, we applied an optimization algorithm to sequences with up to 55 monomers and compared the global-energy minimum found with lowest-energy states identified within the multicanonical simulation. This was used to find out how reliable the multicanonical method samples the free-energy landscape, in particular for low temperatures.
我们使用两个简单有效的粗粒化非格点模型对疏水 - 亲水杂聚物进行了多正则模拟，以研究模型中特定相互作用对选定的含20个单体序列构象转变的影响。该研究的另一个方面是与纯疏水均聚物进行比较，以及研究杂聚物序列中的“无序”所诱导的一般构象性质。此外，我们将一种优化算法应用于多达55个单体的序列，并将找到的全局能量最小值与多正则模拟中确定的最低能量状态进行比较。这用于查明多正则方法对自由能景观进行采样的可靠性如何，特别是在低温情况下。
