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Simulations of ion current in realistic models of ion channels: The KcsA potassium channel by A. Burykin; C. N. Schutz; J. Villá; A. Warshel is a Biochemistry, Genetics and Molecular Biology article available to read on EtoBox.

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## Abstract Realistic studies of ion current in biologic channels present a major challenge for computer simulation approaches. All‐atom molecular dynamics simulations involve serious time limitations that prevent their use in direct evaluation of ion current in channels with significant barriers. The alternative use of Brownian dynamics (BD) simulations can provide the current for simplified macroscopic models. However, the time needed for accurate calculations of electrostatic energies can make BD simulations of ion current expensive. The present work develops an approach that overcomes some of the above challenges and allows one to simulate ion currents in models of biologic channels. Our method provides a fast and reliable estimate of the energetics of the system by combining semimacroscopic calculations of the self‐energy of each ion and an implicit treatment of the interactions between the ions, as well as the interactions between the ions and the protein‐ionizable groups. This treatment involves the use of the semimacroscopic version of the protein dipole Langevin dipole (PDLD/S) model in its linear response approximation (LRA) implementation, which reduces the uncertainties

Who reads Simulations of ion current in realistic models of ion channels: The KcsA potassium channel?

Author

A. Burykin; C. N. Schutz; J. Villá; A. Warshel

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); Wiley-Liss Inc; Wiley (ISSN 0887-3585)

Published

2002

Language

EN

Field

Biochemistry, Genetics and Molecular Biology (Life Sciences)