A subsystem density-functional theory approach for the quantum chemical treatment of proteins.
We present an extension of the frozen-density embedding (FDE) scheme within density-functional theory [T. A. Wesolowski and A. Warshel, J. Phys. Chem. 97, 8050 (1993)] that can be applied to subsystems connected by covalent bonds, as well as a practical implementation of such an extended FDE scheme. We show how the proposed scheme can be employed for quantum chemical calculations of proteins by treating each constituting amino acid as a separate subsystem. To assess the accuracy of the extended FDE scheme, we present calculations for several dipeptides and for the protein ubiquitin.
Jacob
Christoph R
CR
Department of Theoretical Chemistry, Faculty of Sciences, Vrije Universiteit Amsterdam, Amsterdam, Netherlands. christoph.jacob@phys.chem.ethz.ch
Visscher
Lucas
L
D003198:Computer Simulation; D008956:Models, Chemical; D008958:Models, Molecular; D011506:Proteins / Q000737:chemistry* / Q000648:ultrastructure*; D011789:Quantum Theory
D011506:Proteins