Computer Simulation of Small Molecule Permeation across a Lipid Bilayer: Dependence on Bilayer Properties and Solute Volume, Size, and Cross-Sectional Area

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 experi...

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Bibliographic Details
Published in:Biophysical journal 2004-07, Vol.87 (1), p.1-13
Main Authors: Bemporad, D., Luttmann, C., Essex, J.W.
Format: Article
Language:English
Subjects:
Algorithms
Biophysical Theory and Modeling
Cellular biology
Computer Simulation
Diffusion
Lipid Bilayers - chemistry
Lipids
Membranes
Membranes - chemistry
Models, Theoretical
Molecular Conformation
Molecules
Permeability
Solutions
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Summary: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.
ISSN:0006-3495
1542-0086
DOI:10.1529/biophysj.103.030601