Article: Elucidating solvent contributions to solution reactions with Ab initio QM/MM methods
File Download
(May Require Subscription)
- No File Attached
(May Require Subscription)
- Publisher Website: 10.1021/jp905886q
- Scopus: eid_2-s2.0-77749279961
- PMID: 20121225
- Find via
Supplementary
-
Citations:
-
Appears in Collections:
| Title | Elucidating solvent contributions to solution reactions with Ab initio QM/MM methods | ||||||
|---|---|---|---|---|---|---|---|
| Authors | Hu, H1 Yang, W2 | ||||||
| Issue Date | 2010 | ||||||
| Publisher | American Chemical Society. The Journal's web site is located at http://pubs.acs.org/journal/jpcbfk | ||||||
| Citation | Journal Of Physical Chemistry B, 2010, v. 114 n. 8, p. 2755-2759 [How to Cite?] DOI: http://dx.doi.org/10.1021/jp905886q | ||||||
| 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 SN2 reaction of CH3Cl + 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. © 2010 American Chemical Society. | ||||||
| ISSN | 1520-6106 2011 Impact Factor: 3.696 2011 SCImago Journal Rankings: 0.299 | ||||||
| DOI | http://dx.doi.org/10.1021/jp905886q | ||||||
| ISI Accession Number ID | WOS:000274842600025
Funding Information: Financial support from the National Institutes of Health (to W.Y.) and HKU (seed funding to H.H.) is greatly appreciated. | ||||||
| References | References in Scopus |
| dc.contributor.author | Hu, H | ||||||
|---|---|---|---|---|---|---|---|
| dc.contributor.author | Yang, W | ||||||
| dc.date.accessioned | 2011-03-21T08:58:20Z | ||||||
| dc.date.available | 2011-03-21T08:58:20Z | ||||||
| dc.date.issued | 2010 | ||||||
| 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 SN2 reaction of CH3Cl + 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. © 2010 American Chemical Society. | ||||||
| dc.description.nature | Link_to_subscribed_fulltext | ||||||
| dc.identifier.citation | Journal Of Physical Chemistry B, 2010, v. 114 n. 8, p. 2755-2759 [How to Cite?] DOI: http://dx.doi.org/10.1021/jp905886q | ||||||
| dc.identifier.doi | http://dx.doi.org/10.1021/jp905886q | ||||||
| dc.identifier.epage | 2759 | ||||||
| dc.identifier.hkuros | 176617 | ||||||
| dc.identifier.isi | WOS:000274842600025
Funding Information: Financial support from the National Institutes of Health (to W.Y.) and HKU (seed funding to H.H.) is greatly appreciated. | ||||||
| dc.identifier.issn | 1520-6106 2011 Impact Factor: 3.696 2011 SCImago Journal Rankings: 0.299 | ||||||
| dc.identifier.issue | 8 | ||||||
| dc.identifier.openurl | | ||||||
| dc.identifier.pmid | 20121225 | ||||||
| dc.identifier.scopus | eid_2-s2.0-77749279961 | ||||||
| dc.identifier.spage | 2755 | ||||||
| dc.identifier.uri | http://hdl.handle.net/10722/132168 | ||||||
| dc.identifier.volume | 114 | ||||||
| dc.language | eng | ||||||
| dc.publisher | American Chemical Society. The Journal's web site is located at http://pubs.acs.org/journal/jpcbfk | ||||||
| dc.publisher.place | United States | ||||||
| dc.relation.ispartof | Journal of Physical Chemistry B | ||||||
| dc.relation.references | References in Scopus | ||||||
| dc.subject.mesh | Catalysis | ||||||
| dc.subject.mesh | Computer Simulation | ||||||
| dc.subject.mesh | Enzymes - chemistry - metabolism | ||||||
| dc.subject.mesh | Protein Conformation | ||||||
| dc.subject.mesh | Quantum Theory | ||||||
| dc.title | Elucidating solvent contributions to solution reactions with Ab initio QM/MM methods | ||||||
| dc.type | Article |
Author Affiliations
- The University of Hong Kong
- Duke University