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ABSTRACT:
SUBMITTER: Biriukov D
PROVIDER: S-EPMC10537000 | biostudies-literature | 2023 Sep
REPOSITORIES: biostudies-literature
Biriukov Denys D Javanainen Matti M
Journal of chemical theory and computation 20230831 18
The routinely employed periodic boundary conditions complicate molecular simulations of physiologically relevant asymmetric lipid membranes together with their distinct solvent environments. Therefore, separating the extracellular fluid from its cytosolic counterpart has often been performed using a costly double-bilayer setup. Here, we demonstrate that the lipid membrane and solvent asymmetry can be efficiently modeled with a single lipid bilayer by applying an inverted flat-bottom potential to ...[more]