Communication: Constructing an implicit quantum mechanical/molecular mechanics solvent model by coarse-graining explicit solvent

2013 ◽  
Vol 139 (8) ◽  
pp. 081103 ◽  
Author(s):  
Kelly L. Theel ◽  
Shuhao Wen ◽  
Gregory J. O. Beran
Keyword(s):  
Molecular Mechanics ◽  
Coarse Graining ◽  
Quantum Mechanical ◽  
Explicit Solvent ◽  
Solvent Model

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

Quantum mechanical based approaches for predicting pKa values of carboxylic acids: evaluating the performance of different strategies

RSC Advances ◽  
2016 ◽  
Vol 6 (113) ◽  
pp. 112057-112064 ◽  
Author(s):  
Aida Mariana Rebollar-Zepeda ◽  
Annia Galano
Keyword(s):  
Carboxylic Acids ◽  
Quantum Mechanical ◽  
Pka Values ◽  
Solvent Model

The FP method is recommended for estimating pKa values of carboxylic acids for which this information is still unknown, especially in combination with the PBE0 functional (MUE = 0.26) and the SMD solvent model.

An efficient quantum mechanical/molecular mechanics Monte Carlo simulation of liquid water

2001 ◽  
Vol 335 (1-2) ◽  
pp. 127-133 ◽  
Author(s):  
Willian R. Rocha ◽  
Kaline Coutinho ◽  
Wagner B. de Almeida ◽  
Sylvio Canuto
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Molecular Mechanics ◽  
Liquid Water ◽  
Quantum Mechanical
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