Recovering Protein Thermal Stability Using All-Atom Hamiltonian Replica-Exchange Simulations in Explicit Solvent
Recovering Protein Thermal Stability Using All-Atom Hamiltonian Replica-Exchange Simulations in Explicit Solvent
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DOI：
10.1021/acs.jctc.5b00954
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发表时间：
2015-12-01
影响因子：
5.5
通讯作者：
Sterpone, Fabio
中科院分区：
文献类型：
--
作者：
Stirnemann, Guillaume;Sterpone, Fabio
REST 2方法成功地应用于研究Chignolin CLN 025和Trp-cage的热稳定性。与温度副本交换相反，REST 2依赖于蛋白质势能的重新缩放，这允许更少数量的副本。对应态原理的基础上重建的稳定性曲线的形状与实验数据非常吻合;对于chignolin，突变的影响也被恢复。
The REST2 method is successfully applied to investigate the thermal stability of chignolin CLN025 and of Trp-cage. As opposed to temperature replica exchange, REST2 relies on the rescaling of the protein potential energy, which allows a smaller number of replicas. The shape of the stability curve reconstructed on the basis of the corresponding-state principle is in very good agreement with experimental data; for chignolin, the effect of mutations is also recovered.