Martini 3: a general purpose force field for coarse-grained molecular dynamics
Martini 3: a general purpose force field for coarse-grained molecular dynamics
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DOI：
10.1038/s41592-021-01098-3
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发表时间：
2021-03-29
期刊：
影响因子：
48
通讯作者：
Marrink, Siewert J.
中科院分区：
文献类型：
--
作者：
Souza, Paulo C. T.;Alessandri, Riccardo;Marrink, Siewert J.
粗粒度马提尼力场在生物分子模拟中得到了广泛的应用。在这里，我们提出了改进的模型，马蒂尼3 (http://cgmartini。Nl)，具有改进的相互作用平衡，新的头类型和扩展的能力，包括特定的相互作用，例如氢键和电子极化性。更新后的模型可以更准确地预测分子包装和相互作用，这是一个广泛而多样化的应用实例，从油/水分配和混相数据到复杂的分子系统，涉及蛋白质-蛋白质和蛋白质-脂质相互作用以及离子液体和聚合物等材料科学应用。
The coarse-grained Martini force field is widely used in biomolecular simulations. Here we present the refined model, Martini 3 (http://cgmartini.nl), with an improved interaction balance, new bead types and expanded ability to include specific interactions representing, for example, hydrogen bonding and electronic polarizability. The updated model allows more accurate predictions of molecular packing and interactions in general, which is exemplified with a vast and diverse set of applications, ranging from oil/water partitioning and miscibility data to complex molecular systems, involving protein-protein and protein-lipid interactions and material science applications as ionic liquids and aedamers.