Hydration repulsion between biomembranes results from an interplay of dehydration and depolarization

被引:131
作者
Schneck, Emanuel [1 ,2 ]
Sedlmeier, Felix [1 ,2 ]
Netz, Roland R. [1 ,2 ]
机构
[1] Free Univ Berlin, Fachbereich Phys, D-14195 Berlin, Germany
[2] Tech Univ Munich, Dept Phys, D-85748 Garching, Germany
关键词
solvation; MD simulation; phospholipids; MOLECULAR-DYNAMICS SIMULATIONS; AQUEOUS-ELECTROLYTE SOLUTIONS; PARTICLE MESH EWALD; LIPID-BILAYERS; PHOSPHOLIPID-BILAYERS; COMPUTER-SIMULATION; LECITHIN BILAYERS; FREE-ENERGY; FORCES; MEMBRANES;
D O I
10.1073/pnas.1205811109
中图分类号
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号
07 ; 0710 ; 09 ;
摘要
Hydration repulsion dominates the interaction between polar surfaces in water at nanometer separations and ultimately prevents the sticking together of biological matter. Although confirmed by a multitude of experimental methods for various systems, its mechanism remained unclear. A simulation technique is introduced that yields accurate pressures between solvated surfaces at prescribed water chemical potential and is applied to a stack of phospholipid bilayers. Experimental pressure data are quantitatively reproduced and the simulations unveil a rich microscopic picture: Direct membrane-membrane interactions are attractive but overwhelmed by repulsive indirect water contributions. Below about 17 water molecules per lipid, this indirect repulsion is of an energetic nature and due to desorption of hydration water; for larger hydration it is entropic and suggested to involve water depolarization. This antagonistic nature and the presence of various compensating contributions indicate that the hydration repulsion is less universal than previously assumed and rather involves finely tuned surface-water interactions.
引用
收藏
页码:14405 / 14409
页数:5
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