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Updated: Jul 5, 2026

Study of Protein Dynamics via Neutron Spin Echo Spectroscopy
Published on: April 13, 2022
A subsystem density-functional theory approach for the quantum chemical treatment of proteins
Christoph R Jacob1, Lucas Visscher
1Department 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.
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CFT focuses on...
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