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
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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Cites
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Cited by
Computer simulation study of fullerene translocation through lipid membranes
Wong-Ekkabut, J., Baoukina, S., Triampo, W., Tang, I.-M., Tieleman, D. P., & Monticelli, L. (2008) · Nature Nanotechnology · doi:10.1038/nnano.2008.130 · Cited by 506
Under the Influence of Alcohol: The Effect of Ethanol and Methanol on Lipid Bilayers
Patra, M., Salonen, E., Terama, E., Vattulainen, I., Faller, R., Lee, B. W., Holopainen, J., & Karttunen, M. (2006) · Biophysical Journal · doi:10.1529/biophysj.105.062364 · Cited by 429
Molecular Dynamics Simulations of Membrane Permeability
Venable, R. M., Krämer, A., & Pastor, R. W. (2019) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00486 · Cited by 394
Carpenter, T. S., Kirshner, D. A., Lau, E. Y., Wong, S. E., Nilmeier, J. P., & Lightstone, F. C. (2014) · Biophysical Journal · doi:10.1016/j.bpj.2014.06.024 · Cited by 306
Permeability across lipid membranes
Shinoda, W. (2016) · Biochimica et Biophysica Acta (BBA) - Biomembranes · doi:10.1016/j.bbamem.2016.03.032 · Cited by 287
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
- OpenAlex
- W2036547515
- Cited by
- 278
- References
- 39
- FWCI
- 3.50
- Type
- journal article
- Language
- en
- Open access
- closed
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