2011 Fiscal Year Final Research Report
DEVELOPMENT OF POLARIZATION POTENTIAL OF NUCLEIC ACID
| Project/Area Number |
20550024
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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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 | Kinjo Gakuin University |
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Principal Investigator |
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| Project Period (FY) |
2008 – 2011
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| Keywords | 分極ポテンシャル / 核酸 / ヌクレオチド / 分子動力学 |
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| Research Abstract |
The program of polarized one-electron potential optimization method(POPFIT) for a large-scale molecule was developed, and the polarization model potential parameters of the nucleic acid were determined. The model molecules used are a cytosine nucleotide and a guanine nucleotide including three segments(pCpCpC and pGpGpG). The polarization model potential consists of three terms of electrostatic, polarization, and Lennard-Jones. Atomic charges and multicenter polarizabilities were determined by the electrostatic potential optimization method and by polarized one-electron potential optimization method, respectively. When the interaction energies between the model molecule and Na+were calculated, the quantum mechanical calculation(B3LYP/6-31+G) results were able to be reproduced excellently.
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