Hybrid Quantum and Classical Simulations of the Formate Dehydrogenase Catalyzed Hydride Transfer Reaction on an Accurate Semiempirical Potential Energy Surface

2012 ◽  
Vol 8 (11) ◽  
pp. 4786-4796 ◽  
Author(s):  
Alexandra Vardi-Kilshtain ◽  
Dan Thomas Major ◽  
Amnon Kohen ◽  
Hamutal Engel ◽  
Dvir Doron
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Formate Dehydrogenase ◽  
Transfer Reaction ◽  
Energy Surface ◽  
Hydride Transfer ◽  
Hydride Transfer Reaction

A global ab initio potential energy surface and dynamics of the proton-transfer reaction: OH− + D2 → HOD + D−

2020 ◽  
Vol 22 (15) ◽  
pp. 8203-8211 ◽  
Author(s):  
Lulu Li ◽  
Bina Fu ◽  
Xueming Yang ◽  
Dong H. Zhang
Keyword(s):  
Potential Energy ◽  
Proton Transfer ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Reaction Mechanisms ◽  
Transfer Reaction ◽  
Energy Surface ◽  
Proton Transfer Reaction

The reaction mechanisms of OH− + D2 → HOD + D− were first revealed by theory, based on an accurate full-dimensional PES.

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