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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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Detalhes bibliográficos
Publicado no:J Chem Inf Model
Main Authors: 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.
Formato: Artigo
Idioma:Inglês
Publicado em: 2016
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Acesso em linha: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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