scholarly journals Density Functional Theory-Based Quantum Mechanics/Coarse-Grained Molecular Mechanics: Theory and Implementation

2020 ◽  
Vol 16 (10) ◽  
pp. 6329-6342
Author(s):  
Alexander V. Mironenko ◽  
Gregory A. Voth
Keyword(s):  
Density Functional Theory ◽  
Quantum Mechanics ◽  
Molecular Mechanics ◽  
Density Functional ◽  
Coarse Grained ◽  
Functional Theory

scholarly journals Molecular mechanism of lytic polysaccharide monooxygenases

2018 ◽  
Vol 9 (15) ◽  
pp. 3866-3880 ◽  
Author(s):  
Erik Donovan Hedegård ◽  
Ulf Ryde
Keyword(s):  
Density Functional Theory ◽  
Quantum Mechanics ◽  
Molecular Mechanics ◽  
Molecular Mechanism ◽  
Density Functional ◽  
Functional Theory ◽  
Lytic Polysaccharide Monooxygenases ◽  
Polysaccharide Monooxygenases

The lytic polysaccharide monooxygenases (LPMOs) are copper metalloenzymes that can enhance polysaccharide depolymerization through an oxidative mechanism and hence boost generation of biofuel from e.g. cellulose. By employing density functional theory in a combination of quantum mechanics and molecular mechanics (QM/MM), we report a complete description of the molecular mechanism of LPMOs.

scholarly journals Classical density functional theory & simulations on a coarse-grained model of aromatic ionic liquids

Soft Matter ◽  
2014 ◽  
Vol 10 (18) ◽  
pp. 3229 ◽  
Author(s):  
Martin Turesson ◽  
Ryan Szparaga ◽  
Ke Ma ◽  
Clifford E. Woodward ◽  
Jan Forsman
Keyword(s):  
Density Functional Theory ◽  
Ionic Liquids ◽  
Density Functional ◽  
Coarse Grained ◽  
Functional Theory ◽  
Coarse Grained Model
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