title: Effect of External Electric Field on Substrate Transport of a Secondary Active Transporter.
abstract: Substrate transport across a membrane accomplished by a secondary active transporter (SAT) is essential to the normal physiological function of living cells. In the present research, a series of all-atom molecular dynamics (MD) simulations under different electric field (EF) strengths was performed to investigate the effect of an external EF on the substrate transport of an SAT. The results show that EF both affects the interaction between substrate and related protein's residues by changing their conformations and tunes the timeline of the transport event, which collectively reduces the height of energy barrier for substrate transport and results in the appearance of two intermediate conformations under the existence of an external EF. Our work spotlights the crucial influence of external EFs on the substrate transport of SATs and could provide a more penetrating understanding of the substrate transport mechanism of SATs.
authors.affiliation: International Joint Research Laboratory of Nano-Micro Architecture Chemistry, Institute of Theoretical Chemistry, Jilin University , Changchun 130023, Jilin, People's Republic of China.|Key Laboratory for Molecular Enzymology and Engineering of the Ministry of Education, Jilin University , Changchun 130021, Jilin, People's Republic of China.|Department of Chemistry and Supercomputing Institute, University of Minnesota , Minneapolis, Minnesota 55455, United States.
authors.forename: Ji-Long
authors.initials: JL
authors.lastname: Zhang
authors.affiliation: International Joint Research Laboratory of Nano-Micro Architecture Chemistry, Institute of Theoretical Chemistry, Jilin University , Changchun 130023, Jilin, People's Republic of China.
authors.forename: Qing-Chuan
authors.initials: QC
authors.lastname: Zheng
authors.affiliation: International Joint Research Laboratory of Nano-Micro Architecture Chemistry, Institute of Theoretical Chemistry, Jilin University , Changchun 130023, Jilin, People's Republic of China.
authors.forename: Li-Ying
authors.initials: LY
authors.lastname: Yu
authors.affiliation: Key Laboratory for Molecular Enzymology and Engineering of the Ministry of Education, Jilin University , Changchun 130021, Jilin, People's Republic of China.
authors.forename: Zheng-Qiang
authors.initials: ZQ
authors.lastname: Li
authors.affiliation: International Joint Research Laboratory of Nano-Micro Architecture Chemistry, Institute of Theoretical Chemistry, Jilin University , Changchun 130023, Jilin, People's Republic of China.
authors.forename: Hong-Xing
authors.initials: HX
authors.lastname: Zhang
mesh_terms: D001692:Biological Transport; D002462:Cell Membrane / Q000378:metabolism; D004560:Electricity; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D013816:Thermodynamics