Simulation-Based Approaches for Determining Membrane Permeability of Small Compounds

Predicting the rate of nonfacilitated permeation of solutes across lipid bilayers is important to drug design, toxicology, and signaling. These rates can be estimated using molecular dynamics simulations combined with the inhomogeneous solubility-diffusion model, which requires calculation of the po...

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Veröffentlicht in:J Chem Inf Model
Hauptverfasser: Lee, Christopher T., Comer, Jeffrey, Herndon, Conner, Leung, Nelson, Pavlova, Anna, Swift, Robert V., Tung, Chris, Rowley, Christopher N., Amaro, Rommie E., Chipot, Christophe, Wang, Yi, Gumbart, James C.
Format: Artigo
Sprache:Inglês
Veröffentlicht: 2016
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Article
Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC5280572/
https://ncbi.nlm.nih.gov/pubmed/27043429
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.6b00022
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