Reply to Jensen and Blackledge: Dual quantifications of intrinsically disordered proteins by NMR ensembles and molecular dynamics simulations.

Abstract

Jensen and Blackledge (1) compared the residual dipolar couplings (RDCs) of the molecular recognition element of the C-terminal domain of the measles virus nucleoprotein (NTAIL) computed from the NMR-based ensembles and the ones computed from the ensemble of our molecular dynamics (MD) simulations (2). They found that the NMR-based ensemble led to better consistency with experimental RDCs than the MD ensemble. However, the MD ensemble did reproduce well the experimental secondary chemical shifts (CSs). They speculated that this may possibly arise from the fact that RDCs are more sensitive to orientational order of local helical structures than CSs. On the basis of this sensitivity, they conclude that RDCs can … [↵][1]1To whom correspondence should be addressed. E-mail: jin.wang.1{at}stonybrook.edu. [1]: #xref-corresp-1-1