Digging into Lipid Membrane Permeation for Cardiac Ion Channel Blocker d-Sotalol with All-Atom Simulations

Digging into Lipid Membrane Permeation for Cardiac Ion Channel Blocker d-Sotalol with All-Atom Simulations

Interactions of drug molecules with lipid membranes play crucial role in their accessibility of cellular targets and can be an important predictor of their therapeutic and safety profiles. Very little is known about spatial localization of various drugs in the lipid bilayers, their active form (ioni...

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Bibliographic Details
Main Authors:	Kevin R. DeMarco, Slava Bekker, Colleen E. Clancy, Sergei Y. Noskov, Igor Vorobyov
Format:	Article
Language:	English
Published:	Frontiers Media S.A. 2018-02-01
Series:	Frontiers in Pharmacology
Subjects:	hERG long QT syndrome cardiotoxicity CHARMM force field molecular dynamics umbrella sampling
Online Access:	http://journal.frontiersin.org/article/10.3389/fphar.2018.00026/full

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