جهت دسترسی به کاربرگه ی زیر، از این لینک استفاده کنید. http://dl.pgu.ac.ir/handle/10722/132168
Title: Elucidating solvent contributions to solution reactions with Ab initio QM/MM methods
Keywords: Protein Conformation;Enzymes - chemistry - metabolism;Computer Simulation;Catalysis;Quantum Theory
Publisher: American Chemical Society. The Journal's web site is located at http://pubs.acs.org/journal/jpcbfk;United States
Description: 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.;link_to_subscribed_fulltext
Other Identifiers: Journal Of Physical Chemistry B, 2010, v. 114 n. 8, p. 2755-2759
10.1021/jp905886q
1520-5207
2759
176617
WOS:000274842600025
1520-6106
8
http://library.hku.hk:4550/resserv?sid=HKU:IR&issn=1520-6106&volume=114&issue=8&spage=2755&epage=2759&date=2010&atitle=Elucidating+solvent+contributions+to+solution+reactions+with+ab+initio+QM/MM+methods
20121225
eid_2-s2.0-77749279961
2755
http://hdl.handle.net/10722/132168
114
Type Of Material: Article
Appears in Collections:Department of Chemistry

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