Now published in JACS🚨!! We introduce Martini3-NMR: a framework that can incorporate NMR observables directly into coarse-grained Martini models. This enables experimentally driven, high-efficiency & high-accuracy simulations in the wake of integrative biophysics! pubs.acs.org/doi/10.1021/...
pubs.acs.org
Integrating NMR Restraints into Coarse-Grained Simulations: Toward Accurate Conformational Ensembles of Complex Protein Systems
Structural dynamics play critical roles for the biological activity of protein molecules. Characterizing the inherent conformational landscapes of these macromolecules remains a major experimental and...
