Pressure-induced water transport in membrane channels studied by molecular dynamics

Fangqiang Zhu, Emad Tajkhorshid, Klaus Schulten

Research output: Contribution to journalArticlepeer-review


A method is proposed to measure the water permeability of membrane channels by means of molecular dynamics simulations. By applying a constant force to the bulk water molecules and a counter force on the complementary system, a hydrostatic pressure difference across the membrane can be established, producing a net directional water flow. The hydraulic or osmotic permeability can then be determined by the ratio of the water flux and the pressure difference. The method is applied and tested on an aquaglyceroporin channel through a series of simulations totaling 5 ns in duration.

Original languageEnglish (US)
Pages (from-to)154-160
Number of pages7
JournalBiophysical journal
Issue number1
StatePublished - 2002

ASJC Scopus subject areas

  • Biophysics


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