Electron density from the fragment molecular orbital method combined with density-functional tight-binding

2021 ◽  
pp. 138900
Author(s):  
Dmitri G. Fedorov
Keyword(s):  
Electron Density ◽  
Molecular Orbital ◽  
Density Functional ◽  
Tight Binding ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital

The Fragment Molecular Orbital Method Based on Long-Range Corrected Density-Functional Tight-Binding

2019 ◽  
Vol 15 (5) ◽  
pp. 3008-3020 ◽  
Author(s):  
Van Quan Vuong ◽  
Yoshio Nishimoto ◽  
Dmitri G. Fedorov ◽  
Bobby G. Sumpter ◽  
Thomas A. Niehaus ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Long Range ◽  
Density Functional ◽  
Tight Binding ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital

The fragment molecular orbital method combined with density-functional tight-binding and the polarizable continuum model

2016 ◽  
Vol 18 (32) ◽  
pp. 22047-22061 ◽  
Author(s):  
Yoshio Nishimoto ◽  
Dmitri G. Fedorov
Keyword(s):  
Molecular Structure ◽  
Molecular Orbital ◽  
Continuum Model ◽  
Density Functional ◽  
Tight Binding ◽  
Polarizable Continuum Model ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Polarizable Continuum ◽  
Structure Of Proteins

The electronic gap in proteins is analyzed in detail, and it is shown that FMO-DFTB/PCM is efficient and accurate in describing the molecular structure of proteins in solution.

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