|Budget Amount *help
¥41,340,000 (Direct Cost: ¥31,800,000、Indirect Cost: ¥9,540,000)
Fiscal Year 2012: ¥7,670,000 (Direct Cost: ¥5,900,000、Indirect Cost: ¥1,770,000)
Fiscal Year 2011: ¥7,670,000 (Direct Cost: ¥5,900,000、Indirect Cost: ¥1,770,000)
Fiscal Year 2010: ¥12,090,000 (Direct Cost: ¥9,300,000、Indirect Cost: ¥2,790,000)
Fiscal Year 2009: ¥7,670,000 (Direct Cost: ¥5,900,000、Indirect Cost: ¥1,770,000)
Fiscal Year 2008: ¥6,240,000 (Direct Cost: ¥4,800,000、Indirect Cost: ¥1,440,000)
Various functions that describe the dynamics change of the system in each step of the ATP hydrolysis (rotational relaxation time and self-diffusion coefficient) were calculated and in some case faster movement of water than bulk water was found. Around monoatomic ions, we confirmed that the combination of conventional ion and water model parameters could not reproduce faster movement of water than bulk. Therefore, we developed a new water model based on the TIP5P water model, and reproduced the faster movement of water around monoatomic ions. We also performed xhaustive calculations for polyphosphate molecules including the study of electronic states for the force field improvements. We developed computational techniques for high-speed calculation of solvent effects on macromolecules such as proteins, and quantitative evaluation of the molecular interactions was achieved.