How the Antimicrobial Peptides Kill Bacteria: Computational Physics Insights

In the present article, coarse grained Dissipative Particle Dynamics simulation with implementation of electrostatic interactions is developed in constant pressure and surface tension ensemble to elucidate how the antimicrobial peptide molecules affect bilayer cell membrane structure and kill bacteria. We find that peptides with different chemical-physical properties exhibit different membrane obstructing mechanisms. Peptide molecules can destroy vital functions of the affected bacteria by translocating across their membranes via worm-holes, or by associating with membrane lipids to form hydrophilic cores trapped inside the hydrophobic domain of the membranes. In the latter model, the affected membranes are strongly buckled, in accord with very recent experimental observations [G.E. Fantner et al., Nat. Nanotech., 5 (2010), pp. 280-285].

在本文中，在恒压和表面张力系综下发展了包含静电相互作用的粗粒化耗散粒子动力学模拟，以阐明抗菌肽分子如何影响双层细胞膜结构并杀死细菌。我们发现具有不同化学物理性质的肽表现出不同的膜阻碍机制。肽分子可以通过虫洞穿过细菌膜，或者与膜脂质结合在膜的疏水区域内形成亲水核心，从而破坏受影响细菌的重要功能。在后一种模型中，受影响的膜强烈弯曲，这与最近的实验观察结果[G.E. 范特纳等人，《自然·纳米技术》，5（2010年），第280 - 285页]一致。