Institut für Physik, Johannes Gutenberg-Universität Mainz, Staudingerweg 7-9, 55128 Mainz, Germany.
Phys Rev E. 2017 Jan;95(1-1):012503. doi: 10.1103/PhysRevE.95.012503. Epub 2017 Jan 9.
We describe a systematic approach to construct coarse-grained Markov state models from molecular dynamics data of systems driven into a nonequilibrium steady state. We apply this method to study the globule-stretch transition of a single tethered model polymer in shear flow. The folding and unfolding rates of the coarse-grained model agree with the original detailed model. We demonstrate that the folding and unfolding proceeds through the same narrow region of configuration space but along different cycles.
我们描述了一种从驱动到非平衡稳态的分子动力学数据构建粗粒度马尔可夫状态模型的系统方法。我们将该方法应用于研究剪切流中单链模型聚合物的球晶-伸展转变。粗粒化模型的折叠和展开速率与原始详细模型一致。我们证明折叠和展开通过相同的构象空间的狭窄区域，但沿着不同的循环进行。
