Parallel iterative reaction path optimization in ab initio quantum mechanical/molecular mechanical modeling of enzyme reactions

2004 ◽  
Vol 121 (2) ◽  
pp. 697-706 ◽  
Author(s):  
Haiyan Liu ◽  
Zhenyu Lu ◽  
G. Andrés Cisneros ◽  
Weitao Yang
Keyword(s):  
Ab Initio ◽  
Reaction Path ◽  
Path Optimization ◽  
Quantum Mechanical ◽  
Mechanical Modeling ◽  
Enzyme Reactions ◽  
Parallel Iterative ◽  
Molecular Mechanical Modeling

Coupled quantum mechanical/molecular mechanical modeling of the fracture of defective carbon nanotubes and graphene sheets

2007 ◽  
Vol 75 (7) ◽  
Author(s):  
Roopam Khare ◽  
Steven L. Mielke ◽  
Jeffrey T. Paci ◽  
Sulin Zhang ◽  
Roberto Ballarini ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Quantum Mechanical ◽  
Graphene Sheets ◽  
Mechanical Modeling ◽  
Molecular Mechanical Modeling

Exploring Chloride Selectivity and Halogenase Regioselectivity of the SalL Enzyme through Quantum Mechanical/Molecular Mechanical Modeling

2020 ◽  
Vol 60 (2) ◽  
pp. 738-746 ◽  
Author(s):  
Paulo R. M. Pereira ◽  
Jéssica de O. Araújo ◽  
José Rogério A. Silva ◽  
Cláudio N. Alves ◽  
Jerônimo Lameira ◽  
...  
Keyword(s):  
Quantum Mechanical ◽  
Mechanical Modeling ◽  
Molecular Mechanical Modeling

scholarly journals Quantum Mechanical Modeling: A Tool for the Understanding of Enzyme Reactions

Biomolecules ◽  
2013 ◽  
Vol 3 (4) ◽  
pp. 662-702 ◽  
Author(s):  
Gábor Náray-Szabó ◽  
Julianna Oláh ◽  
Balázs Krámos
Keyword(s):  
Quantum Mechanical ◽  
Mechanical Modeling ◽  
Enzyme Reactions

The role of magnesium in hydrolysis of triphosphates in water: Quantum mechanical/molecular mechanical modeling

2007 ◽  
Vol 62 (3) ◽  
pp. 123-127 ◽  
Author(s):  
A. V. Rogov ◽  
B. L. Grigorenko ◽  
A. V. Bochenkova ◽  
A. A. Granovskii ◽  
A. V. Nemukhin
Keyword(s):  
Quantum Mechanical ◽  
Mechanical Modeling ◽  
Hydrolysis Of ◽  
Molecular Mechanical Modeling
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