The Role of Water in ATP Hydrolysis Energy Transduction by Protein Machinery

Part I: Basis of ATP Hydrolysis Reaction.- 1.  Free Energy Analyses for the ATP Hydrolysis in Aqueous Solution by Large-Scale QM/MM Simulations Combined with a Theory of Solutions.- 2. Role of Metal Ion Binding and Protonation in ATP Hydrolysis Energetics.- 3. Spatial Distribution of Ionic Hydration Energy and Hyper-mobile Water.- 4. Theoretical studies of strong attractive interaction between macro-anions mediated by multivalent metal cations and related association behavior: Effective interaction between ATP binding proteins can be regulated by hydrolysis.- 5. Statistical mechanical integral equation approach to reveal the solvation effect on hydrolysis free energy of ATP and its analogue.- 6. A Solvent Model of Nucleotide–protein interaction - Partition coefficients of phosphates in solvent-water mixtures- .- Part II: Basis of Protein-Ligand and Protein-Protein Interactions.- 7. Energetics of myosin-ATP hydrolysis by calorimetry.- 8. Orchestrated electrostatic interactions among myosin, actin, ATP, and water.- 9. Protonation/deprotonation of proteins by neutron diffraction structure analysis.- 10. All-atom analysis of free energy of protein solvation through molecular simulation and solution theory.- 11. Uni-directional propagation of structural changes in actin filaments.- 12. Functional mechanisms of ABC transporters as revealed by molecular simulations.- 13.  Statistical thermodynamics on the binding of biomolecules.- Part III: Functioning Mechanisms of Protein Machinery.- 14. Ratchet model of motor proteins and its energetics.- 15. Single Molecule Analysis of Actomyosin in the Presence of Osmolyte.- 16. Novel intermolecular surface force unveils the driving force of actomyosin system.- 17. Extremophilic enzymes related to energy conversion.- 18. Functioning mechanism of ATP-driven proteins inferred on the basis of water-entropy effect.- 19. Controlling the motility of ATP-driven molecular motors using high hydrostatic pressure.- 20. Modulation of the sliding movement of myosin-driven actin filaments associated with their distortion: The effect of ATP, ADP, and inorganic phosphate.

He moved from NAIR to Tohoku University as a professor in 1996. Using his improved-high-precision system of dielectric spectroscopy, he discovered hyper-mobile water (HMW) in the hydration layer of actin filaments, one of the contractile muscle proteins, in 2003. He organized "Water Plays the Main Role in ATP Energy Transfer" (2008-2012) as an Innovative Scientific Research Area, an interdisciplinary project focused on the energetics of protein machineries.