2011 Fiscal Year Final Research Report
Free energy surfaces of chemical reactions in solution and protein environments
| Project/Area Number |
21350010
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | Kyoto University |
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Principal Investigator |
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| Project Period (FY) |
2009 – 2011
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| Keywords | 溶液反応 / 酵素反応 / 励起状態 / 自由エネルギー / QM/MM法 |
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| Research Abstract |
New methods have been developed to calculate the free energy surface of chemical reactions in solution and protein environments. Ab initio quantum chemistry and statistical mechanics have been combined to accurately evaluate the free energy of reactions at the molecular level. The obtained methods were applied to a variety of condensed-phase reactions to obtain physical insight into the environmental effects on chemical reactivity. A new method for locating conical intersection in solution have been proposed and applied to photochemical reactions in solution. Finally, the effect of electronicpolarization was studied by developing a new polarizable molecular mechanical force field of proteins. An efficient QM/MM free energy method was also developed to take into account the electronic polarization effect of solvent.
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[Journal Article] Proton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum Path Integral Methodology2010
Author(s)
K.F. Wong, J.L. Sonnenberg, F. Paesani, T. Yamamoto, J. Vanicek, W. Zhang, H.B. Schlegel, D.A. Case, T.E. Cheatham, W.H. Miller, G.A. Voth
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Journal Title
Journal of Chemical Theory and Computation
Volume: 6
Pages: 2566-2580
DOI
Peer Reviewed
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