A subsystem density-functional theory approach for the quantum chemical treatment of proteins |
| |
Authors: | Jacob Christoph R Visscher Lucas |
| |
Institution: | Department of Theoretical Chemistry, Faculty of Sciences, Vrije Universiteit Amsterdam, Amsterdam, Netherlands. christoph.jacob@phys.chem.ethz.ch |
| |
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. |
| |
Keywords: | |
本文献已被 PubMed 等数据库收录! |
|