Computational characterization of structural dynamics underlying function in active membrane transporters

Jing Li, Po Chao Wen, Mahmoud Moradi, Emad Tajkhorshid

Research output: Contribution to journalReview articlepeer-review


Active transport of materials across the cellular membrane is one the most fundamental processes in biology. In order to accomplish this task, membrane transporters rely on a wide range of conformational changes spanning multiple time and size scales. These molecular events govern key functional aspects in membrane transporters, namely, coordinated gating motions underlying the alternating access mode of operation, and coupling of uphill transport of substrate to various sources of energy, for example, transmembrane electrochemical gradients and ATP binding and hydrolysis. Computational techniques such as molecular dynamics simulations and free energy calculations have equipped us with a powerful repertoire of biophysical tools offering unparalleled spatial and temporal resolutions that can effectively complement experimental methodologies, and therefore help fill the gap of knowledge in understanding the molecular basis of function in membrane transporters.

Original languageEnglish (US)
Pages (from-to)96-105
Number of pages10
JournalCurrent Opinion in Structural Biology
StatePublished - Apr 1 2015

ASJC Scopus subject areas

  • Structural Biology
  • Molecular Biology


Dive into the research topics of 'Computational characterization of structural dynamics underlying function in active membrane transporters'. Together they form a unique fingerprint.

Cite this