Quantum effects in cation interactions with first and second coordination shell ligands in metalloproteins.

ABSTRACT: Despite decades of investigations, the principal mechanisms responsible for the high affinity and specificity of proteins for key physiological cations K(+), Na(+), and Ca(2+) remain a hotly debated topic. At the core of the debate is an apparent need (or lack thereof) for an accurate description of the electrostatic response of the charge distribution in a protein to the binding of an ion. These effects range from partial electronic polarization of the directly ligating atoms to long-range effects related to partial charge transfer and electronic delocalization effects. While accurate modeling of cation recognition by metalloproteins warrants the use of quantum-mechanics (QM) calculations, the most popular approximations used in major biomolecular simulation packages rely on the implicit

SUBMITTER: Ngo V 

PROVIDER: S-EPMC4827603 | biostudies-literature | 2015 Oct

REPOSITORIES: biostudies-literature