蛋白质真实粗粒模型中的离散呼吸子
Discrete Breathers in a Realistic Coarse-Grained Model of Proteins
摘要：
我们报告的分子动力学模拟的非格子蛋白质模型具有物理力场和氨基酸序列的结果。我们发现，本地化模式的非线性起源（离散呼吸）自然出现的一个子集的高频正常模式居住在特定的网站所规定的原生折叠的延续。在我们考虑的小$β$ -桶结构的情况下，局部化发生在连接链的转角上。在高能量下，离散的呼吸子通过将能量集中在少数几个位点上来稳定结构，而它们的崩溃标志着蛋白质大幅度波动的开始。此外，我们还展示了呼吸器如何发展为能量积累中心，即使在遥远的位置扰动，从而介导高效和不可逆的能量转移。值得注意的是，由于角电位的存在下，呼吸诱导本地的静态变形的原生褶皱。总之，这两个非线性效应的组合可能提供一个现成的手段远程控制蛋白质的局部构象变化。
英文摘要：
We report the results of molecular dynamics simulations of an off-lattice protein model featuring a physical force-field and amino-acid sequence. We show that localized modes of nonlinear origin (discrete breathers) emerge naturally as continuations of a subset of high-frequency normal modes residing at specific sites dictated by the native fold. In the case of the small $β$-barrel structure that we consider, localization occurs on the turns connecting the strands. At high energies, discrete breathers stabilize the structure by concentrating energy on few sites, while their collapse marks the onset of large-amplitude fluctuations of the protein. Furthermore, we show how breathers develop as energy-accumulating centres following perturbations even at distant locations, thus mediating efficient and irreversible energy transfers. Remarkably, due to the presence of angular potentials, the breather induces a local static distortion of the native fold. Altogether, the combination of this two nonlinear effects may provide a ready means for remotely controlling local conformational changes in proteins.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
