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MtrD_Protonation

Supplementary data files for the paper "Coordination of Substrate Binding and Protonation in the N. gonorrhoeae MtrD Efflux Pump Controls the Functionally Rotating Transport Mechanism".

Files are separated based on the 1 Coarse-Grain and 5 United-Atom simulation systems listed in the paper. For each system- the molecule topologies, start and final .gro files for each simulation replicate, and the system .top file are included.

This work is published as: Fairweather, S. J.; Gupta, V.; Chitsaz, M.; Booth, L.; Brown, M. H.; O’Mara, M. L. Coordination of Substrate Binding and Protonation in the N. gonorrhoeae MtrD Efflux Pump Controls the Functionally Rotating Transport Mechanism. ACS Infect. Dis. 2021. https://pubs.acs.org/doi/10.1021/acsinfecdis.1c00149.

All material is provided under an MIT license. Please cite the above reference if using this work.