Efficient Parallel Implementations of QM/MM-REMD (Quantum Mechanical/Molecular Mechanics-Replica-Exchange MD) and Umbrella Sampling: Isomerization of H2O2 in Aqueous Solution

2013 ◽  
Vol 117 (26) ◽  
pp. 7996-8002 ◽  
Author(s):  
Dmitri G. Fedorov ◽  
Yuji Sugita ◽  
Cheol Ho Choi
Keyword(s):  
Aqueous Solution ◽  
Molecular Mechanics ◽  
Umbrella Sampling ◽  
Replica Exchange ◽  
Quantum Mechanical ◽  
Parallel Implementations

A multilayered-representation, quantum mechanical/molecular mechanics study of the CH3Cl + F− reaction in aqueous solution: the reaction mechanism, solvent effects and potential of mean force

2014 ◽  
Vol 16 (16) ◽  
pp. 7611-7617 ◽  
Author(s):  
Jingxue Zhang ◽  
Yulong Xu ◽  
Jie Chen ◽  
Dunyou Wang
Keyword(s):  
Aqueous Solution ◽  
Reaction Mechanism ◽  
Molecular Mechanics ◽  
Solvent Effects ◽  
Potential Of Mean Force ◽  
Quantum Mechanical ◽  
Molecular Mechanics Method ◽  
Reaction In Water

A multi-layered representation, hybrid quantum mechanical and molecular mechanics method study of the CH3Cl + F− → CH3F + Cl− reaction in water.

Solvent effects and potential of mean force: a multilayered-representation quantum mechanical/molecular mechanics study of the CH3Br + CN− reaction in aqueous solution

2014 ◽  
Vol 16 (37) ◽  
pp. 19993-20000 ◽  
Author(s):  
Yulong Xu ◽  
Jingxue Zhang ◽  
Dunyou Wang
Keyword(s):  
Aqueous Solution ◽  
Transition State ◽  
Molecular Mechanics ◽  
Solvent Effects ◽  
Reaction Pathway ◽  
Potential Of Mean Force ◽  
Quantum Mechanical

The potential of mean force for the CH3Br + CN− reaction was obtained at the CCSD(T)/MM level of theory using a multilayered-representation quantum mechanical/molecular mechanics approach, as well as the reactant, transition state and product complexes along the reaction pathway in aqueous solution.

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