Mapping Free Energy Pathways for ATP Hydrolysis in the E. coli ABC Transporter HlyB by the String Method

Mapping Free Energy Pathways for ATP Hydrolysis in the E. coli ABC Transporter HlyB by the String Method

HlyB functions as an adenosine triphosphate (ATP)-binding cassette (ABC) transporter that enables bacteria to secrete toxins at the expense of ATP hydrolysis. Our previous work, based on potential energy profiles from combined quantum mechanical and molecular mechanical (QM/MM) calculations, has sug...

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Bibliographic Details
Main Authors: Yan Zhou, Pedro Ojeda-May, Mulpuri Nagaraju, Bryant Kim, Jingzhi Pu
Format: Article
Language:English
Published: MDPI AG 2018-10-01
Series:Molecules
Subjects:
QM/MM
free energy simulations
ABC transporter
ATP hydrolysis
string method
minimum free energy path
proton transfer
Online Access:http://www.mdpi.com/1420-3049/23/10/2652

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