作者: Helgi I. Ingólfsson , Clément Arnarez , Xavier Periole , Siewert J. Marrink
DOI: 10.1242/JCS.176040
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摘要: Computational 'microscopy' refers to the use of computational resources simulate dynamics a molecular system. Tuned cell membranes, this technique is able capture interplay between lipids and proteins at spatio-temporal resolution that unmatched by other methods. Recent advances allow us zoom out from individual atoms molecules supramolecular complexes subcellular compartments contain tens millions particles, complexity crowded environment real membranes. This Commentary gives an overview main concepts describes state-of-the-art methods used model membrane processes. We illustrate power modelling approaches providing few in-depth examples large-scale simulations move up descriptions into arena. end with outlook towards complete in silico.