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

The Journal of Chemical Physics
Christoph R Jacob, Lucas Visscher

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.

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Citations

Aug 27, 2011·Chemical Reviews·Mark S GordonLyudmila V Slipchenko
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Methods Mentioned

BETA
chemical treatment

Software Mentioned

OPENBABEL
PYADF
ADF
Amsterdam

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