Computational Dissection of Membrane Transport at a Microscopic Level

Tao Jiang, Po Chao Wen, Noah Trebesch, Zhiyu Zhao, Shashank Pant, Karan Kapoor, Mrinal Shekhar, Emad Tajkhorshid

Research output: Contribution to journalReview articlepeer-review


Membrane transporters are key gatekeeper proteins at cellular membranes that closely control the traffic of materials. Their function relies on structural rearrangements of varying degrees that facilitate substrate translocation across the membrane. Characterizing these functionally important molecular events at a microscopic level is key to our understanding of membrane transport, yet challenging to achieve experimentally. Recent advances in simulation technology and computing power have rendered molecular dynamics (MD) simulation a powerful biophysical tool to investigate a wide range of dynamical events spanning multiple spatial and temporal scales. Here, we review recent studies of diverse membrane transporters using computational methods, with an emphasis on highlighting the technical challenges, key lessons learned, and new opportunities to illuminate transporter structure and function.

Original languageEnglish (US)
Pages (from-to)202-216
Number of pages15
JournalTrends in Biochemical Sciences
Issue number3
StatePublished - Mar 2020


  • conformational change
  • drug target
  • free energy calculation
  • lipid–protein interaction
  • membrane transporter
  • molecular dynamics simulation

ASJC Scopus subject areas

  • Biochemistry
  • Molecular Biology


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