Hydration of biologically relevant tetramethylammonium cation by neutron scattering and molecular dynamics.

ABSTRACT: Neutron scattering and molecular dynamics studies were performed on a concentrated aqueous tetramethylammonium (TMA) chloride solution to gain insight into the hydration shell structure of TMA, which is relevant for understanding its behavior in biological contexts of, e.g., properties of phospholipid membrane headgroups or interactions between DNA and histones. Specifically, neutron diffraction with isotopic substitution experiments were performed on TMA and water hydrogens to extract the specific correlation between hydrogens in TMA (H_TMA) and hydrogens in water (H_W). Classical molecular dynamics simulations were performed to help interpret the experimental neutron scattering data. Comparison of the hydration structure and simulated neutron signals obtained w

SUBMITTER: Mason PE 

PROVIDER: S-EPMC10806622 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature