Shillcock Julian C
MEMPHYS - Centre for Biomembrane Physics, University of Southern Denmark, Campusvej 55 5230 Odense M, Denmark.
HFSP J. 2008 Feb;2(1):1-6. doi: 10.2976/1.2833599. Epub 2008 Jan 30.
The expulsion of material from a cell by fusion of vesicles at the plasma membrane, and the entry of a virus by membrane invagination are complex membrane-associated processes whose control is crucial to cell survival. Our ability to visualize the dynamics of such processes experimentally is limited by spatial resolution and the speed of molecular rearrangements. The increase in computing power of the last few decades enables the construction of computational tools for observing cellular processes in silico. As experiments yield increasing amounts of data on the protein and lipid constituents of the cell, computer simulations parametrized using this data are beginning to allow models of cellular processes to be interrogated in ways unavailable in the laboratory. Mesoscopic simulations retain only those molecular features that are believed to be relevant to the processes of interest. This allows the dynamics of spatially heterogeneous membranes and the crowded cytoplasmic environment to be followed at a modest computational cost. The price for such power is that the atomic detail of the constituents is much lower than in atomistic Molecular Dynamics simulations. We argue that this price is worth paying because mesoscopic simulations can generate new insight into the complex, dynamic life of a cell.
通过囊泡与质膜融合将物质排出细胞，以及通过膜内陷使病毒进入细胞，都是与膜相关的复杂过程，其调控对细胞存活至关重要。我们通过实验可视化此类过程动态的能力受到空间分辨率和分子重排速度的限制。过去几十年计算能力的提升使得能够构建用于在计算机上观察细胞过程的计算工具。随着实验产生越来越多关于细胞蛋白质和脂质成分的数据，利用这些数据进行参数化的计算机模拟开始能够以实验室无法实现的方式探究细胞过程模型。介观模拟仅保留那些被认为与感兴趣的过程相关的分子特征。这使得能够以适度的计算成本追踪空间异质膜和拥挤细胞质环境的动态。这种能力的代价是成分的原子细节比原子尺度的分子动力学模拟要低得多。我们认为这个代价是值得付出的，因为介观模拟可以为细胞复杂、动态的生命过程带来新的见解。
