Computational Study of Correlated Domain Motions in the AcrB Efflux Transporter

Table 1

Description of the TMD simulation setups used in this study, defined by selections of protein segments which are steered using the TMD approach. Some selections are a sum or difference of two other selections and are described accordingly. Note that each selection only refers to the atoms of the individual amino acids.

Index	TMD selection	Time ns
freeDyn	None	200
tmDom	Transmembrane domain	50
freeMon	Neighboring monomers	50
freePP	tmDom  +  freeMon	50
fullTMD	Entire protein	50