Simulations of Anionic Lipid Membranes: Development of Interaction-Specific Ion Parameters and Validation Using NMR Data

被引：182

作者：

Venable, Richard M. ^{[1
]}

Luo, Yun ^{[2
]}

Gawrisch, Klaus ^{[3
]}

Roux, Benoit ^{[4
]}

Pastor, Richard W. ^{[1
]}

机构：

[1] NHLBI, Lab Computat Biol, NIH, Bethesda, MD 20892 USA

[2] Argonne Natl Lab, Argonne Leadership Comp Facil, Argonne, IL 60439 USA

[3] NIAAA, Lab Membrane Biochem & Biophys, NIH, Bethesda, MD 20892 USA

[4] Univ Chicago, Dept Biochem & Mol Biol, Chicago, IL 60637 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2013年 / 117卷 / 35期

关键词：

MOLECULAR-DYNAMICS; FORCE-FIELD; COMPUTER-SIMULATION; POTENTIAL FUNCTIONS; BILAYER; INTERFACES; CHARMM; H-2;

D O I：

10.1021/jp401512z

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Overbinding of ions to lipid head groups is a potentially serious artifact in simulations of charged lipid bilayers. In this study, the Lennard-Jones radii in the CHARMM force field for interactions of Na+ and lipid oxygen atoms of carboxyl, phosphate, and ester groups were revised to match osmotic pressure data on sodium acetate and electrophoresis data on palmitoyloleoyl phosphatidylcholine (POPC) vesicles. The new parameters were then validated by successfully reproducing previously published experimental NMR deuterium order parameters for dimyristoyl phosphatidylglycerol (DMPG) and newly obtained values for palmitoyloleoyl phosphatidylserine (POPS). Although the increases in Lennard-Jones diameters are only 0.02-0.12 angstrom, they are sufficient of reduce Na+ binding, and thereby increase surface areas per lipid by 5-10% compared with the unmodified parameters.

引用

页码：10183 / 10192

页数：10