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首页> 外文期刊>The Journal of Chemical Physics >Multiscale coupling of mesoscopic- and atomistic-level lipid bilayer simulations - art. no. 244716
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Multiscale coupling of mesoscopic- and atomistic-level lipid bilayer simulations - art. no. 244716

机译：介观和原子级脂质双层模拟的多尺度耦合-艺术。没有。 244716

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A multiscale method is presented to bridge between the atomistic and mesoscopic membrane systems. The atomistic model in this case is the united atom dimyristoylphosphatidylcholine membrane system, although the method is completely general. Atomistic molecular dynamics provides the expansion modulus which is used to parametrize a mesoscopic elastic membrane model. The resulting elastic membrane model, including explicit mesoscopic solvent, shows appropriate static and dynamic undulation behaviors. Large membranes of similar to 100 nm in length can then be easily simulated using the mesoscopic membrane system. The critical feedback from the mesoscopic system back down to the atomistic-scale system is accomplished by bridging the stress (or surface tension) of a small region in the mesoscopic membrane to the corresponding atomistic membrane system. Because of long length-scale modes of membranes such as undulation and buckling, the local tension responds differently from the frame tension, when subjected to external perturbations. The effect of these membrane modes is shown for the stress response of a local membrane region and therefore the atomistic membrane system. In addition, certain equilibrium static and dynamic properties of stand-alone and multiscale coupled systems are presented for several different membrane sizes. Although static properties such as two-dimensional pair-correlation function and order parameters show no noticeable discrepancy for the different systems, lipid self-diffusion and the rotational relaxation of lipid dipoles have a strong dependence on the membrane size (or long-wavelength membrane motions), which is properly modeled by the present multiscale method. (c) 2005 American Institute of Physics.
机译：提出了一种在原子和介观膜系统之间架起桥梁的多尺度方法。尽管这种方法是完全通用的，但在这种情况下，原子模型是联合原子二肉豆蔻酰磷脂酰胆碱膜系统。原子分子动力学提供了膨胀模量，该膨胀模量用于参数化介观弹性膜模型。所得的弹性膜模型（包括明确的介观溶剂）显示出适当的静态和动态起伏行为。然后可以使用介观膜系统轻松模拟长度约100 nm的大型膜。通过将介观膜中一个小区域的应力（或表面张力）桥接到相应的原子膜系统，可以实现从介观系统回到原子尺度系统的关键反馈。由于膜的长尺度模式（例如起伏和屈曲），当受到外部干扰时，局部张力的响应与框架张力不同。显示了这些膜模式对局部膜区域的应力响应的影响，因此对于原子性膜系统也是如此。另外，针对几种不同的膜尺寸，提出了独立和多尺度耦合系统的某些平衡静态和动态特性。尽管诸如二维对相关函数和阶数参数之类的静态特性对于不同的系统没有明显的差异，但是脂质的自扩散和脂质偶极子的旋转弛豫对膜的尺寸（或长波长的膜运动）有很强的依赖性。 ），可以通过当前的多尺度方法正确建模。 （c）2005年美国物理研究所。

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