Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Cytidine Deaminase:  From Stabilization of Transition State Analogues to Catalytic Mechanisms

2004 ◽  
Vol 108 (7) ◽  
pp. 2477-2483 ◽  
Author(s):  
Qin Xu ◽  
Hong Guo
Keyword(s):  
Molecular Dynamics ◽  
Transition State ◽  
Molecular Dynamics Simulations ◽  
Cytidine Deaminase ◽  
Quantum Mechanical ◽  
Transition State Analogues ◽  
Catalytic Mechanisms ◽  
Dynamics Simulations

scholarly journals Hybrid Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of HIV-1 Integrase/Inhibitor Complexes

2007 ◽  
Vol 93 (10) ◽  
pp. 3613-3626 ◽  
Author(s):  
Nadtanet Nunthaboot ◽  
Somsak Pianwanit ◽  
Vudhichai Parasuk ◽  
Jerry O. Ebalunode ◽  
James M. Briggs ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Integrase Inhibitor ◽  
Quantum Mechanical ◽  
Dynamics Simulations ◽  
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Quantum Mechanical and Molecular Dynamics Simulations of Dual-Amino-Acid Ionic Liquids for CO2 Capture

2016 ◽  
Vol 120 (49) ◽  
pp. 27734-27745 ◽  
Author(s):  
Abdul Rajjak Shaikh ◽  
Hamed Karkhanechi ◽  
Eiji Kamio ◽  
Tomohisa Yoshioka ◽  
Hideto Matsuyama
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Amino Acid ◽  
Molecular Dynamics Simulations ◽  
Co2 Capture ◽  
Quantum Mechanical ◽  
Dynamics Simulations
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