Study of the SN2 reaction in solution by mixed quantum chemical/molecular mechanics simulations

1995 ◽  
Author(s):  
Marilia T. C. Martins Costa ◽  
Claude Millot
Keyword(s):  
Molecular Mechanics ◽  
Quantum Chemical ◽  
Sn2 Reaction ◽  
Reaction In Solution

On the activation free energy of the Cl− + CH3Cl SN2 reaction in solution

1994 ◽  
Vol 61 (1-3) ◽  
pp. 81-101 ◽  
Author(s):  
Jeffery R. Mathis ◽  
Roberto Bianco ◽  
James T. Hynes
Keyword(s):  
Free Energy ◽  
Activation Free Energy ◽  
Sn2 Reaction ◽  
Reaction In Solution

Quantum Chemical and Molecular Mechanics Studies on the Binding of Stereoisomers of the Oligopeptide Antibiotics Amidinomycin and Noformycin to the Minor Groove of B-DNA

1993 ◽  
Vol 10 (4) ◽  
pp. 709-726 ◽  
Author(s):  
Anne-Marie Sapse ◽  
Waldo Feng ◽  
Lillian Fugler-Domenico ◽  
Shahrzad Kabir ◽  
Tomi Joseph ◽  
...  
Keyword(s):  
Molecular Mechanics ◽  
Quantum Chemical ◽  
Minor Groove

Molecular Dynamics with a Quantum-Chemical Potential: Solvent Effects on an SN2 Reaction at Nitrogen

1996 ◽  
Vol 2 (2) ◽  
pp. 191-195 ◽  
Author(s):  
Haiyan Liu ◽  
Florian Müller-Plathe ◽  
Wilfred F. van Gunsteren
Keyword(s):  
Molecular Dynamics ◽  
Solvent Effects ◽  
Quantum Chemical ◽  
Chemical Potential ◽  
Sn2 Reaction

Hybrid Quantum Mechanical/Molecular Mechanics Study of the SN2 Reaction of CH3Cl+OH–in Water

2011 ◽  
Vol 115 (43) ◽  
pp. 12047-12052 ◽  
Author(s):  
Hongyun Yin ◽  
Dunyou Wang ◽  
Marat Valiev
Keyword(s):  
Molecular Mechanics ◽  
Quantum Mechanical ◽  
Sn2 Reaction
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