Water in Nanopores and Biological Channels: A Molecular Simulation Perspective.

ABSTRACT: This Review explores the dynamic behavior of water within nanopores and biological channels in lipid bilayer membranes. We focus on molecular simulation studies, alongside selected structural and other experimental investigations. Structures of biological nanopores and channels are reviewed, emphasizing those high-resolution crystal structures, which reveal water molecules within the transmembrane pores, which can be used to aid the interpretation of simulation studies. Different levels of molecular simulations of water within nanopores are described, with a focus on molecular dynamics (MD). In particular, models of water for MD simulations are discussed in detail to provide an evaluation of their use in simulations of water in nanopores. Simulation studies of the behavior of water in idea

SUBMITTER: Lynch CI 

PROVIDER: S-EPMC7517714 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature