分析性重新桥接Monte Carlo：应用于含脯氨酸环肽的顺反异构化
Analytical Rebridging Monte Carlo: Application to cis/trans Isomerization in Proline-Containing, Cyclic Peptides
摘要：
我们提出了一种新的方法，分析的重新桥接计划，蒙特卡罗模拟的脯氨酸，环肽。顺式/反式异构化通过允许酰胺键的两种状态来调节。我们将我们的方法应用到五个肽，其特征在于以前的NMR方法。我们的模拟实现了有效的平衡，并同意在所有情况下与实验数据。我们讨论了有效平衡的重要性和作用的债券的灵活性和溶剂的影响预测的平衡性质。
英文摘要：
We present a new method, the analytical rebridging scheme, for Monte Carlo simulation of proline-containing, cyclic peptides. The cis/trans isomerization is accommodated by allowing for two states of the amide bond. We apply our method to five peptides that have been previously characterized by NMR methods. Our simulations achieve effective equilibration and agree well with experimental data in all cases. We discuss the importance of effective equilibration and the role of bond flexibility and solvent effects on the predicted equilibrium properties.
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