Small ions, by virtue of the strong electrostatic interaction, constitute a key component in many complex physical, chemical and biological systems. Recent years have seen tremendous progress in probing the way ions are involved in such systems. Experimental methods have been refined to probe the structure and dynamics of ions in bulk systems and microenvironments. Computer simulations of detailed models of molecular systems are now an integral part of the process of investigating these complex systems. Molecular dynamics (MD) simulations of large molecular systems based on empirical force fields, or even accounting for electronic degrees of freedom explicitly using ab initio molecular dynamics (AIMD), have become increasingly feasible. Studies of biological channels, in particular, have now reached a culminating point with the determination of the first high-resolution crystallographic structure of biological potassium-selective channel, the KcsA channel from Streptomyces lividans.
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