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Computer simulation of small molecule permeation across a lipid bilayer: Dependence on bilayer properties and solute volume, size, and cross-sectional area
被引:137
作者:
Bemporad, D
Luttmann, C
Essex, JW
[1
]
机构:
[1] Univ Southampton, Sch Chem, Southampton SO17 1BJ, Hants, England
[2] Aventis Pharma SA, Vitry Sur Seine, France
基金:
英国工程与自然科学研究理事会;
关键词:
D O I:
10.1529/biophysj.103.030601
中图分类号:
Q6 [生物物理学];
学科分类号:
071011 ;
摘要:
Cell membrane permeation is required for most drugs to reach their biological target, and understanding this process is therefore crucial for rational drug design. Recent molecular dynamics simulations have studied the permeation of eight small molecules through a phospholipid bilayer. Unlike experiments, atomistic simulations allow the direct calculation of diffusion and partition coefficients of solutes at different depths inside a lipid membrane. Further analyses of the simulations suggest that solute diffusion is less size-dependent and solute partitioning more size-dependent than was commonly thought.
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页码:1 / 13
页数:13
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