A novel approach to modeling side chain ensembles of the bifunctional spin label RX.

ABSTRACT: We introduce a novel approach to modeling side chain ensembles of bifunctional spin labels. This approach utilizes rotamer libraries to generate side chain conformational ensembles. Because the bifunctional label is constrained by two attachment sites, the label is split into two monofunctional rotamers which are first attached to their respective sites, then rejoined by a local optimization in dihedral space. We validate this method against a set of previously published experimental data using the bifunctional spin label, RX. This method is relatively fast and can readily be used for both experimental analysis and protein modeling, providing significant advantages over modeling bifunctional labels with molecular dynamics simulations. Use of bifunctional labels for site directed spin label

SUBMITTER: Tessmer MH 

PROVIDER: S-EPMC10245940 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature