Reservoir Boundaries in Brownian Dynamics Simulations of Ion Channels

Ben Corry, M. Hoyles, T.W. Allen, M. Walker, S. Kuyucak, S. Chung

Research output: Contribution to journalArticlepeer-review

59 Citations (Scopus)


Brownian dynamics (BD) simulations provide a practical method for the calculation of ion channel conductance from a given structure. There has been much debate about the implementation of reservoir boundaries in BID simulations in recent years, with claims that the use of improper boundaries could have large effects on the calculated conductance values. Here we compare the simple stochastic boundary that we have been using in our BD simulations with the recently proposed grand canonical Monte Carlo method. We also compare different methods of creating transmembrane potentials. Our results confirm that the treatment of the reservoir boundaries is mostly irrelevant to the conductance properties of an ion channel as long as the reservoirs are large enough.
Original languageEnglish
Pages (from-to)1975-1984
JournalBiophysical Journal
Issue number4
Publication statusPublished - 2002


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