Electronic effects in biomolecular simulations: Investigation of the KcsA potassium ion channel.
Ab initio Hartree-Fock (HF) and density functional theory (DFT) calculations have been performed on various model structures containing up to 1019 atoms and derived from molecular dynamics simulations of the KcsA potassium channel. The electrostatic potential and K+ binding energies are computed and compared to those of Amber molecular mechanics force-field and semiempirical methods. Errors in molecular mechanics results are shown to be predominantly due to neglect of protein atom/protein atom...[Show more]
|Collections||ANU Research Publications|
|Source:||Journal of Physical Chemistry B|