Quantum Calculations on Ion Channels: Why Are They More Useful Than Classical Calculations, and for Which Processes Are They Essential?

نویسندگان

چکیده

There are reasons to consider quantum calculations be necessary for ion channels, two types of reasons. The must account charge transfer, and the possible switching hydrogen bonds, which very difficult with classical force fields. Without understanding transfer bonding in detail, channel cannot understood. Thus, although approximations correct fields possible, they unable reproduce at least some details behavior a system that has atomic scale. However, there is second class effects essentially mechanical. such phenomena: exchange correlation energies, have no analogues, tunneling. Tunneling, an intrinsically phenomenon, may well play critical role initiating proton cascade gating. As analogue tunneling, this approximated classically. Finally, energy terms, energy, whose values can classically, but these subsumed within as result, will not dependence on interatomic distances. Charge require channels. Some results shown.

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ژورنال

عنوان ژورنال: Symmetry

سال: 2021

ISSN: ['0865-4824', '2226-1877']

DOI: https://doi.org/10.3390/sym13040655