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Membrane permeability of small molecules from unbiased molecular dynamics simulations

Permeation of many small molecules through lipid bilayers can be directly observed in molecular dynamics simulations on the nano- and microsecond timescale. While unbiased simulations provide an unobstructed view of the permeation process, their feasibility for computing permeability coefficients de...

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Bibliografski detalji
Izdano u:J Chem Phys
Glavni autori: Krämer, Andreas, Ghysels, An, Wang, Eric, Venable, Richard M., Klauda, Jeffery B., Brooks, Bernard R., Pastor, Richard W.
Format: Artigo
Jezik:Inglês
Izdano: AIP Publishing LLC 2020
Teme:
Online pristup:https://ncbi.nlm.nih.gov/pmc/articles/PMC7519415/
https://ncbi.nlm.nih.gov/pubmed/33003739
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/5.0013429
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