Theoretical study on the hydrolysis mechanism ofN,N-dimethyl-N′-(2-oxo-1, 2-dihydro-pyrimidinyl)formamidine: Water-assisted mechanism and cluster-continuum model

2008 ◽  
Vol 29 (8) ◽  
pp. 1222-1232 ◽  
Author(s):  
Yong Wu ◽  
Lu Jin ◽  
Ying Xue ◽  
Dai Qian Xie ◽  
Chan Kyung Kim ◽  
...  
Keyword(s):  
Continuum Model ◽  
Theoretical Study ◽  
Hydrolysis Mechanism

THEORETICAL STUDY ON HYDROLYSIS MECHANISM OF β-PHOSPHOLACTAMS

2006 ◽  
Vol 05 (spec01) ◽  
pp. 421-431 ◽  
Author(s):  
LINGJUAN YU ◽  
DACHENG FENG ◽  
MAOXIA HE ◽  
RUI LI ◽  
ZHENGTING CAI
Keyword(s):  
Quantum Chemical ◽  
Continuum Model ◽  
Chemical Method ◽  
Theoretical Study ◽  
Polarizable Continuum Model ◽  
Energy Barriers ◽  
Stepwise Mechanism ◽  
Hydrolysis Mechanism ◽  
Polarizable Continuum ◽  
Hydrolysis Of

The neutral hydrolysis mechanisms of a simple β-phospholactam with and without water-assisted reaction have been studied by using quantum chemical method at HF/6-31G**, MP2/6-31G** and B3LYP/6-31G** levels, respectively. The reaction can proceed by two different mechanisms: concerted and stepwise. There are two pathways in stepwise, i.e. pathway a and b, and the energy barriers of them are close. The energy barriers of water-assisted hydrolysis of β-phospholactam are obviously lower than those of no-water-assisted hydrolysis system. The energy barriers of stepwise mechanism are much lower than those of the concerted pathway in both cases. The solvent effects have been considered by means of a polarizable continuum model. The hydrolysis mechanism of β-phospholactam with that of the β-lactam and β-sultam was compared.

Theoretical Study of VX Hydrolysis Mechanism Catalyzed by Phosphotriesterase Mutant H254R

2020 ◽  
Vol 5 (29) ◽  
pp. 8986-8991
Author(s):  
Yong‐Chao Zheng ◽  
Jing‐Xuan Su ◽  
He Zheng ◽  
Sheng‐Song Li ◽  
Chong‐Lin Zhao ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Hydrolysis Mechanism

scholarly journals Theoretical Study on the ATP Hydrolysis Mechanism of HisP Protein, the ATP-Binding Subunit of ABC Transporter

2007 ◽  
Vol 48 (4) ◽  
pp. 735-739 ◽  
Author(s):  
Qiang Pei ◽  
Carlos A. Del Carpio ◽  
Hideyuki Tsuboi ◽  
Michihisa Koyama ◽  
Akira Endou ◽  
...  
Keyword(s):  
Abc Transporter ◽  
Theoretical Study ◽  
Atp Hydrolysis ◽  
Atp Binding ◽  
Hydrolysis Mechanism ◽  
Binding Subunit

A theoretical study on the hydrolysis mechanism of carbon disulfide

2011 ◽  
Vol 18 (4) ◽  
pp. 1625-1632 ◽  
Author(s):  
Lixia Ling ◽  
Riguang Zhang ◽  
Peide Han ◽  
Baojun Wang
Keyword(s):  
Carbon Disulfide ◽  
Theoretical Study ◽  
Hydrolysis Mechanism
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