Ontology highlight
ABSTRACT:
SUBMITTER: Barlow KA
PROVIDER: S-EPMC5980710 | biostudies-literature | 2018 May
REPOSITORIES: biostudies-literature
Barlow Kyle A KA Ó Conchúir Shane S Thompson Samuel S Suresh Pooja P Lucas James E JE Heinonen Markus M Kortemme Tanja T
The journal of physical chemistry. B 20180215 21
Computationally modeling changes in binding free energies upon mutation (interface ΔΔ G) allows large-scale prediction and perturbation of protein-protein interactions. Additionally, methods that consider and sample relevant conformational plasticity should be able to achieve higher prediction accuracy over methods that do not. To test this hypothesis, we developed a method within the Rosetta macromolecular modeling suite (flex ddG) that samples conformational diversity using "backrub" to genera ...[more]