Bachmann Michael, Janke Wolfhard
Institut fur Theoretische Physik, Universitat Leipzig, Augustusplatz 10/11, D-04109 Leipzig, Germany.
J Chem Phys. 2004 Apr 8;120(14):6779-91. doi: 10.1063/1.1651055.
We calculate thermodynamic quantities of hydrophobic-polar (HP) lattice proteins by means of a multicanonical chain-growth algorithm that connects the new variants of the Pruned-Enriched Rosenbluth Method and flat histogram sampling of the entire energy space. Since our method directly simulates the density of states, we obtain results for thermodynamic quantities of the system for all temperatures. In particular, this algorithm enables us to accurately simulate the usually difficult accessible low-temperature region. Therefore, it becomes possible to perform detailed analyses of the low-temperature transition between ground states and compact globules.
我们通过一种多正则链增长算法来计算疏水-极性(HP)晶格蛋白质的热力学量,该算法将精简富集罗森布鲁斯方法的新变体与整个能量空间的平直方图采样联系起来。由于我们的方法直接模拟态密度,所以我们能得到系统在所有温度下的热力学量结果。特别地,这种算法使我们能够精确模拟通常难以达到的低温区域。因此,对基态和紧密球状体之间的低温转变进行详细分析成为可能。