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 anti...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 peptidemolecules affect bilayer cellmembrane structure and kill bacteria.We find that peptideswith different chemical-physical properties exhibit differentmembrane 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].展开更多
基金This work is supported by National Science Foundation of China(Grant No.20873007).We are thankful to the referee for very useful comments.
文摘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 peptidemolecules affect bilayer cellmembrane structure and kill bacteria.We find that peptideswith different chemical-physical properties exhibit differentmembrane 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].
