Transmission coefficient calculation for proton transfer in triosephosphate isomerase based on the reaction path potential method

2004 ◽  
Vol 121 (1) ◽  
pp. 101 ◽  
Author(s):  
Mingliang Wang ◽  
Zhenyu Lu ◽  
Weitao Yang
Keyword(s):  
Proton Transfer ◽  
Transmission Coefficient ◽  
Triosephosphate Isomerase ◽  
Reaction Path ◽  
Potential Method

Proton transfer in malonaldehyde: From reaction path to Schrödinger’s Cat

2005 ◽  
Vol 415 (4-6) ◽  
pp. 357-361 ◽  
Author(s):  
François Fillaux ◽  
Béatrice Nicolaï
Keyword(s):  
Proton Transfer ◽  
Reaction Path

Quantum-chemical study of energy surface and the minimum-energy reaction path of the proton transfer along O-H...N hydrogen bond in acetic acid-imidazole x 2 H2O system

1982 ◽  
Vol 47 (7) ◽  
pp. 1893-1896 ◽  
Author(s):  
Milan Remko
Keyword(s):  
Hydrogen Bond ◽  
Acetic Acid ◽  
Proton Transfer ◽  
Quantum Chemical ◽  
Energy Surface ◽  
Reaction Path ◽  
Minimum Energy ◽  
Quantum Chemical Study ◽  
Energy Minimum ◽  
Energy Reaction

The semi-empirical quantum-chemical PCILO method has been used for calculation of the energy surface of the proton transfer along the O-H...N hydrogen bond in acetic acid-imidazole . 2 H2O system. The PCILO calculations gave the energy surface with two minima. The most stable minimum corresponds to the O-H...N hydrogen bond and has been found at the distances RH...N = 0.149 nm and RO...N = 0.107 nm. According to the PCILO calculations the proton transfer is accompanied by significant changes in the O...N distance. The second energy minimum corresponding to the proton transfer O-...NH+ complex has been found at RH...N = 0.10 nm and RO...N = 0.30 nm. The approximative minimum energy reaction path for the proton transfer has been calculated by the procedure developed by Muller and Brown. The calculated energy barrier represents a value 376.15 kJ/mol. The second energy minimum lies higher by 246 kJ/mol.

An integrated experimental and theoretical reaction path search: analyses of the multistage reaction of an ionized diethylether dimer involving isomerization, proton transfer, and dissociation

2018 ◽  
Vol 20 (21) ◽  
pp. 14331-14338 ◽  
Author(s):  
Yoshiyuki Matsuda ◽  
Min Xie ◽  
Asuka Fujii
Keyword(s):  
Mass Spectrometry ◽  
Infrared Spectroscopy ◽  
Tandem Mass Spectrometry ◽  
Proton Transfer ◽  
Reaction Path ◽  
Tandem Mass ◽  
Path Search

A multistage reaction involving isomerization, proton transfer, and dissociation of an ionized diethylether dimer is studied by combination of infrared spectroscopy, tandem mass spectrometry, and a theoretical reaction path search.

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