具有不同折叠方式的蛋白质折叠
Folding of proteins with diverse folds.
作者信息
Mohanty Sandipan, Hansmann Ulrich H E
机构信息
John von Neumann Institut für Computing, Forschungszentrum Jülich, Jülich, Germany.
出版信息
Biophys J. 2006 Nov 15;91(10):3573-8. doi: 10.1529/biophysj.106.087668. Epub 2006 Sep 1.
Abstract
Using parallel tempering simulations with high statistics, we investigate the folding and thermodynamic properties of three small proteins with distinct native folds: the all-helical 1RIJ, the all-sheet beta3s, and BBA5, which has a mixed helix-sheet fold. In all three cases, simulations with our energy function find the native structures as global minima in free energy at experimentally relevant temperatures. However, the folding process strongly differs for the three molecules, indicating that the folding mechanism is correlated with the form of the native structure.
摘要
我们使用具有高统计量的并行回火模拟，研究了三种具有不同天然折叠结构的小蛋白质的折叠和热力学性质：全螺旋的1RIJ、全β折叠的β3s以及具有螺旋-折叠混合结构的BBA5。在所有这三种情况下，使用我们的能量函数进行的模拟在实验相关温度下将天然结构找到为自由能的全局最小值。然而，这三种分子的折叠过程有很大差异，表明折叠机制与天然结构的形式相关。
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