Fig. 2: Comparison of spin relaxation times predicted by different force fields with experiments. | Communications Chemistry

Fig. 2: Comparison of spin relaxation times predicted by different force fields with experiments.

From: Quality Evaluation Based Simulation Selection (QEBSS) for analysis of conformational ensembles and dynamics of multidomain proteins

Fig. 2

Backbone 15N spin relaxation times, T1 and T2, and hetNOE values calculated from averages over replicas from MD simulations with different force fields compared to experimental spin relaxation data for TonBCTD43, calmodulin13, CDNF28, MANF44, and EN245. Average difference over all residues between calculated 15N spin relaxation times, T1 and T2, and hetNOE values from simulations and experimental values. Experimental errors are displayed with gray error bars if reported.

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