A microscopic view of the mechanisms of active transport across the cellular membrane

Giray Enkavi, Jing Li, Pochao Wen, Sundarapandian Thangapandian, Mahmoud Moradi, Tao Jiang, Wei Han, Emad Tajkhorshid

Research output: Chapter in Book/Report/Conference proceedingChapter


Membrane transporters are molecular machines that couple active transport of their specific substrates to various sources of cellular energy through a set of highly coordinated protein conformational changes. The alternating-access mechanism of transport in these proteins, which ensures that the substrate is only accessible from one side of the membrane at any given time, relies on complex and global protein conformational changes that are also closely coupled to molecular events such as substrate binding and translocation. In this review, we describe the application of advanced molecular modeling and simulation technologies to a number of membrane transport proteins studied in our laboratory. The goal is to demonstrate the power of the methods in describing functionally relevant molecular events ranging from more localized events such as substrate binding and gating motions to large, global protein conformational changes governing the transition of the protein between major functional states.

Original languageEnglish (US)
Title of host publicationAnnual Reports in Computational Chemistry
PublisherElsevier Ltd
Number of pages49
StatePublished - 2014

Publication series

NameAnnual Reports in Computational Chemistry
ISSN (Print)1574-1400
ISSN (Electronic)1875-5232


  • Conformational changes
  • Membrane transporters
  • Molecular dynamics
  • Nonequilibrium simulation
  • Primary transporters
  • Secondary transporters
  • Substrate binding

ASJC Scopus subject areas

  • General Chemistry
  • Computational Mathematics


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