TY - JOUR
T1 - A subsystem density-functional theory approach for the quantum chemical treatment of proteins
AU - Jacob, C.R.
AU - Visscher, L.
PY - 2008
Y1 - 2008
N2 - 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. © 2008 American Institute of Physics.
AB - 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. © 2008 American Institute of Physics.
UR - https://www.scopus.com/pages/publications/42449113433
UR - https://www.scopus.com/inward/citedby.url?scp=42449113433&partnerID=8YFLogxK
U2 - 10.1063/1.2906128
DO - 10.1063/1.2906128
M3 - Article
SN - 0021-9606
VL - 128
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 15
ER -