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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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Gorde:
Xehetasun bibliografikoak
Argitaratua izan da:J Chem Inf Model
Egile Nagusiak: 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.
Formatua: Artigo
Hizkuntza:Inglês
Argitaratua: 2016
Gaiak:
Sarrera elektronikoa: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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