De Novo Ligand Design:  Understanding Stereoselective Olefin Binding to [(η5-C5H5)Re(NO)(PPh3)]+with Molecular Mechanics, Semiempirical Quantum Mechanics, and Density Functional Theory

2002 ◽  
Vol 21 (19) ◽  
pp. 3913-3921 ◽  
Author(s):  
Aaron M. Gillespie ◽  
Glenn R. Morello ◽  
David P. White
Keyword(s):  
Density Functional Theory ◽  
Quantum Mechanics ◽  
Molecular Mechanics ◽  
Density Functional ◽  
De Novo ◽  
Ligand Design ◽  
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.

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