Using Atomic Confining Potentials for Geometry Optimization and Vibrational Frequency Calculations in Quantum-Chemical Models of Enzyme Active Sites

2020 ◽  
Vol 124 (7) ◽  
pp. 1137-1147 ◽  
Author(s):  
Saswata Dasgupta ◽  
John M. Herbert
Keyword(s):  
Quantum Chemical ◽  
Vibrational Frequency ◽  
Active Sites ◽  
Geometry Optimization ◽  
Chemical Models ◽  
Enzyme Active Sites ◽  
Quantum Chemical Models

Accurate Composite and Fragment-Based Quantum Chemical Models for Large Molecules

2015 ◽  
Vol 115 (12) ◽  
pp. 5643-5677 ◽  
Author(s):  
Krishnan Raghavachari ◽  
Arjun Saha
Keyword(s):  
Quantum Chemical ◽  
Large Molecules ◽  
Chemical Models ◽  
Quantum Chemical Models

Rotating full- and reduced-dimensional quantum chemical models of molecules

2011 ◽  
Vol 134 (7) ◽  
pp. 074105 ◽  
Author(s):  
Csaba Fábri ◽  
Edit Mátyus ◽  
Attila G. Császár
Keyword(s):  
Quantum Chemical ◽  
Chemical Models ◽  
Quantum Chemical Models

Quantum-chemical calculation as an aid in synthesis of prostaglandins, attempt of prediction of relative stability of four stereoisomeric methyl 7-hydroxy-2-oxa-3-oxobicyclo[3.3.0]octane-6-carboxylates

1980 ◽  
Vol 45 (8) ◽  
pp. 2179-2186 ◽  
Author(s):  
Josef Kuthan ◽  
Stanislav Böhm ◽  
Jiří Mostecký
Keyword(s):  
Quantum Chemical Calculation ◽  
Relative Stability ◽  
Quantum Chemical ◽  
Energy Characteristic ◽  
Chemical Calculation ◽  
Factors Affecting ◽  
Chemical Models ◽  
Calculated Energy ◽  
Electron Distributions ◽  
Quantum Chemical Models

Partial optimization of conformation structure of quantum-chemical models of the stereoisomeric lactones I to IV has been carried out by the CNDO/2 method. The calculated energy characteristic and electron distributions have been used for discussion of some factors affecting retention of 5,6-trans-configuration in the key intermediate of prostaglandin syntheses (formulaI) with regard to conditions of the preparative experiments.

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