Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 12, Issue 10, Pages 4843-4855Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.6b00590
Keywords
-
Funding
- VIDI of The Netherlands Organisation for Scientific Research (NWO) [700.59.422]
Ask authors/readers for more resources
The fragment-based Three-Partition Frozen Density Embedding (3-FDE) approach [Jacob, C. R; Visscher, L. J. Chem. Phys. 2008, 128, 155102] is used to generate protein densities and electrostatic potentials, which are critically assessed in comparison to supermolecular Kohn Sham Density Functional Theory (DFT) results obtained with sophisticated exchange correlation functionals. The influence of several parameters and user choices is explored with respect to accuracy and reliability. In addition, a recently implemented combination of the 3-FDE scheme with hybrid functionals is applied in production calculations for the first time. We demonstrate that the 3-FDE method not only closely reproduces results from corresponding supermolecular calculations for routine situations (peptides/proteins in solution) but can even surpass conventional Kohn Sham DFT in accuracy for difficult cases, such as zwitterionic structures in vacuo. This is due to the fact that the fragmentation inherently limits the overdelocalitation caused by the self-interaction emir in common DFT apprwtimations. The method is thus not only able to reduce the computational effort for the description of large biological entities but also can strongly reduce the artifacts brought about by the SIE.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available