Structure, Dynamics, and Hydration Free Energy of Carbon Dioxide in Aqueous Solution: A Quantum Mechanical/Molecular Mechanics Molecular Dynamics Thermodynamic Integration (QM/MM MD TI) Simulation Study

2018 ◽  
Vol 14 (12) ◽  
pp. 6472-6483 ◽  
Author(s):  
Niko Prasetyo ◽  
Thomas S. Hofer
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Free Energy ◽  
Molecular Mechanics ◽  
Simulation Study ◽  
Thermodynamic Integration ◽  
Quantum Mechanical ◽  
Hydration Free Energy ◽  
Structure Dynamics

Assessing the hydration free energy of a homologous series of polyols with classical and quantum mechanical solvation models

2014 ◽  
Vol 16 (33) ◽  
pp. 17863-17868 ◽  
Author(s):  
Thaciana Malaspina ◽  
Leonardo M. Abreu ◽  
Tertius L. Fonseca ◽  
Eudes Fileti
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Homologous Series ◽  
Continuum Model ◽  
Polarizable Continuum Model ◽  
Quantum Mechanical ◽  
Hydration Free Energy ◽  
Solvation Model ◽  
Solvation Models ◽  
Polarizable Continuum

Molecular dynamics (MD) and the polarizable continuum model (PCM) in combination with the SMD solvation model were used to study the hydration free energy of the homologous series of polyols, CnHn+2(OH)n (1 ≤ n ≤ 7).

Correction to “Phosphorylation Reaction in cAPK Protein Kinase-Free Energy Quantum Mechanical/Molecular Mechanics Simulations”

2010 ◽  
Vol 114 (19) ◽  
pp. 6763-6763 ◽  
Author(s):  
Marat Valiev* ◽  
Jie Yang ◽  
Joseph A. Adams ◽  
Susan S. Taylor ◽  
John H. Weare
Keyword(s):  
Free Energy ◽  
Protein Kinase ◽  
Molecular Mechanics ◽  
Quantum Mechanical ◽  
Phosphorylation Reaction ◽  
Energy Quantum
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