DEVELOPMENT OF POLARIZATION POTENTIAL OF NUCLEIC ACID

Research Project

Project/Area Number	20550024
Research Category	Grant-in-Aid for Scientific Research (C)
Allocation Type	Single-year Grants
Section	一般
Research Field	Physical chemistry
Research Institution	Kinjo Gakuin University
Principal Investigator	NAKAGAWA Setsuko 金城学院大学, 生活環境学部, 教授 (50050711)
Project Period (FY)	2008 – 2011
Project Status	Completed (Fiscal Year 2011)
Budget Amount *help	¥3,770,000 (Direct Cost: ¥2,900,000、Indirect Cost: ¥870,000) Fiscal Year 2011: ¥130,000 (Direct Cost: ¥100,000、Indirect Cost: ¥30,000) Fiscal Year 2010: ¥520,000 (Direct Cost: ¥400,000、Indirect Cost: ¥120,000) Fiscal Year 2009: ¥130,000 (Direct Cost: ¥100,000、Indirect Cost: ¥30,000) Fiscal Year 2008: ¥2,990,000 (Direct Cost: ¥2,300,000、Indirect Cost: ¥690,000)
Keywords	分極ポテンシャル / 核酸 / ヌクレオチド / 分子動力学 / 多中心分極率 / 分極-電子ポテンシャル / 分極力場 / 分極一電子ポテンシャル
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.