Charged Small Molecule Binding to Membranes in MD Simulations Evaluated against NMR Experiments.

ABSTRACT: Interactions of charged molecules with biomembranes regulate many of their biological activities, but their binding affinities to lipid bilayers are difficult to measure experimentally and model theoretically. Classical molecular dynamics (MD) simulations have the potential to capture the complex interactions determining how charged biomolecules interact with membranes, but systematic overbinding of sodium and calcium cations in standard MD simulations raises the question of how accurately force fields capture the interactions between lipid membranes and charged biomolecules. Here, we evaluate the binding of positively charged small molecules, etidocaine, and tetraphenylphosphonium to a phosphatidylcholine (POPC) lipid bilayer using the changes in lipid head-group order parameters. We obse

SUBMITTER: Nencini R 

PROVIDER: S-EPMC9483918 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature