Probing the dynamic landscape of peptides in molecular assemblies by synergized NMR experiments and MD simulations.

ABSTRACT: Peptides or proteins containing small biomolecular aggregates, such as micelles, bicelles, droplets and nanodiscs, are pivotal in many fields ranging from structural biology to pharmaceutics. Monitoring dynamics of such systems has been limited by the lack of experimental methods that could directly detect their fast (picosecond to nanosecond) timescale dynamics. Spin relaxation times from NMR experiments are sensitive to such motions, but their interpretation for biomolecular aggregates is not straightforward. Here we show that the dynamic landscape of peptide-containing molecular assemblies can be determined by a synergistic combination of solution state NMR experiments and molecular dynamics (MD) simulations. Solution state NMR experiments are straightforward to implement without an exc

SUBMITTER: Nencini R 

PROVIDER: S-EPMC10864328 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature