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Cited by 278

The DOI matches its Crossref record; 39 of the 39 references it cites were found in a registry or an index.

Permeation of Small Molecules through a Lipid Bilayer: A Computer Simulation Study

Bemporad, Daniele, Essex, Jonathan W., Luttmann, Claude·2004·The Journal of Physical Chemistry B
DOI 10.1021/jp035260s
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Abstract

To reach their biological target, drugs have to cross cell membranes, and understanding passive membrane permeation is therefore crucial for rational drug design. Molecular dynamics simulations offer a powerful way of studying permeation at the single molecule level, yielding detailed dynamic and thermodynamic data. Biological membranes have a very inhomogeneous character and a highly anisotropic behavior. Starting from a computer model proven to reproduce the physical properties of such a complex system, the permeation of small organic molecules across a lipid bilayer model has been studied. Free energy profiles and diffusion coefficients along the bilayer normal have been calculated for small organic molecules by means of all-atom molecular dynamics (MD) simulations constraining the compounds at chosen depths inside the membrane. These data also allow for the calculation of permeability coefficients, the results for which have been compared with experimental data. The calculated permeability coefficients are generally 1 order of magnitude larger than the equivalent experimental data, but the molecules' relative permeability coefficients are reproduced.

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Metadata

Authors
Bemporad, D., Essex, J. W., & Luttmann, C.
Venue
The Journal of Physical Chemistry B
Publisher
American Chemical Society (ACS)
Published
2004-03-20
Volume
108
Issue
15
Pages
4875-4884
ISSN
  • 1520-5207 (ISSN-L)
  • 1520-6106
DOI
10.1021/jp035260s
OpenAlex
W2036547515
Cited by
278
References
39
FWCI
3.50
Type
journal article
Language
en
Open access
closed

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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.

Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.