Induced Polarization in Molecular Dynamics Simulations of the 5-HT₃ Receptor Channel.

ABSTRACT: Ion channel proteins form water-filled nanoscale pores within lipid bilayers, and their properties are dependent on the complex behavior of water in a nanoconfined environment. Using a simplified model of the pore of the 5-HT₃ receptor (5HT3R) which restrains the backbone structure to that of the parent channel protein from which it is derived, we compare additive with polarizable models in describing the behavior of water in nanopores. Molecular dynamics simulations were performed with four conformations of the channel: two closed state structures, an intermediate state, and an open state, each embedded in a phosphatidylcholine bilayer. Water density profiles revealed that for all water models, the closed and intermediate states exhibited strong dewetting within the central hyd

SUBMITTER: Klesse G 

PROVIDER: S-EPMC7243253 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature