Molecular dynamics simulations of the gramicidin channel.

CONTENTS PERSPECTIVE AND OVERVIEW . . . .. . .. . .. .. . .. . .. . . . .. . .. .. . .. . .. . .. . 732 SHORT HISTORY . .. . .. .. . . . .. . .. .. . .. . .. .. . .. . .. .. . . . . .. . . . .. . .. . .. . .. 733 MICROSCOPIC MODELS AND COMPUTATIONAL APPROACHES. . . . . . . 734 Structural Models . . .... . . . . . . .. . . .. . . . . . . . . ... . .. . . . .. . .. . . .. . . 735 The FBL Model .. . . . . . . .. .. . .. . . . .. . . . . . . .. . .. . . . .. . .. . .. .. . . . ... .. . . 736 The P E Model .. . . .... . .... . .. . . . .. . .. . .. .. . ... .. .. . .. . .. .. . .. . .. . .. . 736 The FVC Model . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 737 The MBWH Model . . . . . . . . . . . .. . . . . . . . . . . . .. . .. .. . . . . .. . . . .. . .. . .. . .. 738 Th e RK Mod els . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 739 Organic Ion Models . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 740 The C SJM Model . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 741 Th e LJ Model . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 741 Th e A W Model . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 742 MAIN RESULTS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 743 Channel Con formation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 743 Struc ture and Dynamic s o f Single File Wa ter .. . .. ... . . . . . . . . .. . .. . .. . .. 743 Energy Pro f i les . .. . . . .. . . . .. . .. .. . . . . .. . . . . . . .. . .. . . . . . . .. . . . .. . . . . . . 745 Other Ions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 751 Dynamical Factors . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 752 CONCLUSION AND CRITICAL DISCUSSION . . . . . . . . . . . . . . . . . . . . . . . . . . . 753

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