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2001 ◽  
Vol 115 (20) ◽  
pp. 9209-9222 ◽  
Author(s):  
Eitan Geva ◽  
Qiang Shi ◽  
Gregory A. Voth
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Rate Constants ◽  
Reaction Rate ◽  
Quantum Mechanical ◽  
Reaction Rate Constants ◽  
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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):  
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Molecular Dynamics Simulations ◽  
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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):  
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Hamed Karkhanechi ◽  
Eiji Kamio ◽  
Tomohisa Yoshioka ◽  
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Keyword(s):  
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Ionic Liquids ◽  
Amino Acid ◽  
Molecular Dynamics Simulations ◽  
Co2 Capture ◽  
Quantum Mechanical ◽  
Dynamics Simulations
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