Ontology highlight
ABSTRACT:
SUBMITTER: Guallar V
PROVIDER: S-EPMC2706105 | biostudies-literature | 2008 Dec
REPOSITORIES: biostudies-literature
Guallar Victor V Wallrapp Frank F
Journal of the Royal Society, Interface 20081201
Mixed quantum mechanics/molecular mechanics (QM/MM) methods offer a valuable computational tool for understanding the electron transfer pathway in protein-substrate interactions and protein-protein complexes. These hybrid methods are capable of solving the Schrödinger equation on a small subset of the protein, the quantum region, describing its electronic structure under the polarization effects of the remainder of the protein. By selectively turning on and off different residues in the quantum ...[more]