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dc.contributor.author Hu, H
dc.contributor.author Yang, W
dc.coverage.spatial United States
dc.date.accessioned 2011-06-21T17:26:40Z
dc.date.issued 2010-03-04
dc.identifier http://www.ncbi.nlm.nih.gov/pubmed/20121225
dc.identifier.citation J Phys Chem B, 2010, 114 (8), pp. 2755 - 2759
dc.identifier.uri http://hdl.handle.net/10161/4075
dc.description.abstract Computer simulations of reaction processes in solution in general rely on the definition of a reaction coordinate and the determination of the thermodynamic changes of the system along the reaction coordinate. The reaction coordinate often is constituted of characteristic geometrical properties of the reactive solute species, while the contributions of solvent molecules are implicitly included in the thermodynamics of the solute degrees of freedoms. However, solvent dynamics can provide the driving force for the reaction process, and in such cases explicit description of the solvent contribution in the free energy of the reaction process becomes necessary. We report here a method that can be used to analyze the solvent contributions to the reaction activation free energies from the combined QM/MM minimum free-energy path simulations. The method was applied to the self-exchange S(N)2 reaction of CH(3)Cl + Cl(-), showing that the importance of solvent-solute interactions to the reaction process. The results were further discussed in the context of coupling between solvent and solute molecules in reaction processes.
dc.format.extent 2755 - 2759
dc.language ENG
dc.language.iso en_US en_US
dc.relation.ispartof J Phys Chem B
dc.relation.isversionof 10.1021/jp905886q
dc.subject Catalysis
dc.subject Computer Simulation
dc.subject Enzymes
dc.subject Protein Conformation
dc.subject Quantum Theory
dc.subject Solutions
dc.subject Solvents
dc.subject Thermodynamics
dc.title Elucidating solvent contributions to solution reactions with ab initio QM/MM methods.
dc.title.alternative en_US
dc.type Journal Article
dc.description.version Version of Record en_US
duke.date.pubdate 2010-3-4 en_US
duke.description.endpage 2759 en_US
duke.description.issue 8 en_US
duke.description.startpage 2755 en_US
duke.description.volume 114 en_US
dc.relation.journal Journal of Physical Chemistry B en_US
pubs.author-url http://www.ncbi.nlm.nih.gov/pubmed/20121225
pubs.issue 8
pubs.organisational-group /Duke
pubs.organisational-group /Duke/Institutes and Provost's Academic Units
pubs.organisational-group /Duke/Institutes and Provost's Academic Units/Initiatives
pubs.organisational-group /Duke/Institutes and Provost's Academic Units/Initiatives/Energy Initiative
pubs.organisational-group /Duke/Trinity College of Arts & Sciences
pubs.organisational-group /Duke/Trinity College of Arts & Sciences/Chemistry
pubs.organisational-group /Duke/Trinity College of Arts & Sciences/Physics
pubs.publication-status Published
pubs.volume 114
dc.identifier.eissn 1520-5207

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