Correction to Identification of Mutational Hot Spots for Substrate

Erratum pubs.acs.org/JCTC

Cite This: J. Chem. Theory Comput. XXXX, XXX, XXX−XXX

Correction to Identification of Mutational Hot Spots for Substrate Diffusion: Application to Myoglobin David De Sancho, Adam Kubas, Po-Hung Wang, Jochen Blumberger, and Robert B. Best* J. Chem. Theory Comput. 2015, 11 (4), 1919−1927. DOI: 10.1021/ct5011455

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n the course of analyzing our simulation data sets with a new methodology, we came across errors in the calculation of the dissociation rate constants reported in our work.1 In the original paper these were k−1 = 15 μs−1 and k−1 = 13.6 μs−1 from the reactive flux and the relaxation methods, respectively. After correcting the error, which primarily involved a unit conversion problem, and reanalyzing the discretized simulation trajectories we recover values of k−1 = 179 μs−1 and 144 μs−1. The binding rates remain consistent with our previous analysis (k+1 = 647 μM−1 s−1 and k+1 = 325 μM−1 s−1, from the reactive flux and the relaxation methods, respectively). As a result of this correction in the misreported values, the resulting equilibrium constant is K = k+1/k−1 = 3.6 M−1 from the reactive flux method and 2.3 M−1 from the relaxation method. These values of the equilibrium constant are actually in better accord with the experimental value (K = 2.2 M−1).2 This correction leaves the rest of the results of the paper unchanged.

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ACKNOWLEDGMENTS We would like to acknowledge Manuel Dibak and Dr. Mauricio del Razo (Freie Universität Berlin) for their help in spotting this problem.

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REFERENCES

(1) De Sancho, D.; Kubas, A.; Wang, P.-H.; Blumberger, J.; Best, R. B. J. Chem. Theory Comput. 2015, 11, 1919−1927. PMID: 26574395. (2) Carver, T. E.; Rohlfs, R. J.; Olson, J. S.; Gibson, Q. H.; Blackmore, R. S.; Springer, B. A.; Sligar, S. G. J. Biol. Chem. 1990, 265, 20007−20.

© 2015 American Chemical Society

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DOI: 10.1021/acs.jctc.8b00325 J. Chem. Theory Comput. XXXX, XXX, XXX−XXX