A subsystem density-functional theory approach for the quantum chemical treatment of proteins

C.R. Jacob, L. Visscher

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Abstract

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.
Original languageEnglish
JournalJournal of Chemical Physics
Volume128
Issue number15
DOIs
Publication statusPublished - 2008

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