scholarly journals Interfacing ab Initio Quantum Mechanical Method with Classical Drude Osillator Polarizable Model for Molecular Dynamics Simulation of Chemical Reactions

2008 ◽  
Vol 4 (8) ◽  
pp. 1237-1248 ◽  
Author(s):  
Zhenyu Lu ◽  
Yingkai Zhang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Chemical Reactions ◽  
Dynamics Simulation ◽  
Quantum Mechanical ◽  
Mechanical Method ◽  
Quantum Mechanical Method

Hydration of iron–porphyrins: ab initio quantum mechanical charge field molecular dynamics simulation study

2017 ◽  
Vol 19 (45) ◽  
pp. 30822-30833 ◽  
Author(s):  
Syed Tarique Moin ◽  
Thomas S. Hofer
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Md Simulation ◽  
Dynamics Simulation ◽  
Quantum Mechanical ◽  
Simulation Approach ◽  
Iron Porphyrins ◽  
Charge Field ◽  
Mechanical Charge

The ab initio quantum mechanical charge field molecular dynamics (QMCF-MD) simulation approach was successfully applied to Fe2+–P and Fe3+–P in water to evaluate their structural, dynamical and energetic properties.

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