Statistical Thermodynamics: Theory and Applications
I am a theoretician who aims:
to gain a molecular scale understanding directly from the routinely performed experiments (such as solubility, sorption isotherm and physical properties' data);
to attain interpretive clarity via a direct connection to the first principles with a bare minimum number of assumptions;
to make my theory usable for industry and experiments via user-friendly, web-based apps (written by my industrial collaborator).
We work in the following research areas.
Solution phenomena
Interfacial phenomena
I strive for clarity using pen, paper, coffee and walks. I collaborate with theoreticians, experimentalists and industry.
Water Networks Can Determine the Affinity of Ligand Binding to Proteins Darby JF, Hopkins AP, Shimizu S, Roberts SM, Brannigan JA, Turkenburg JP, Thomas GH, Hubbard RE, Fischer M., J Am Chem Soc., 2019, 141, 15818-15826
Statistical thermodynamic foundation for mesoscale aggregation in ternary mixtures S Shimizu and N Matubayasi, Phys Chem Chem Phys, 2018, 20, 13777-13784.
Hydrotropy and scattering: pre-ouzo as extended near-spinodal region S Shimizu and N Matubayasi, Phys Chem Chem Phys., 2017, 19,26734-26742
Unifying hydrotropy under Gibbs phase rule S Shimizu and N Matubayasi, Phys Chem Chem Phys., 2017, 19,23597-23605
The origin of cooperative solubilisation by hydrotropes S Shimizu and N Matubayasi, Phys Chem Chem Phys., 2016, 18,25621-25628
Hydrotrope accumulation around the drug: The driving force for solubilization and minimum hydrotrope concentration for nicotinamide and urea J J Booth, M Omar, S Abbott and S Shimizu, Phys Chem Chem Phys., 2015, 17, 8028-8037
Subnanoscale hydrophobic modulation of salt bridges in aqueous media S Chen, Y Itoh, T Masuda, S Shimizu, J Zhao, J Ma, S Nakamura, K Okuro, H Noguchi, K Uosaki and T Aida, Science, 2015, 348, 555-559
Preferential Solvation: Dividing surface vs excess numbers S Shimizu and N Matubayasi,J Phys Chem B., 2014, 118, 3922-3930.
Hydrotropy: Monomer–micelle equilibrium and minimum hydrotrope concentration S Shimizu and N Matubayasi, J Phys Chem B., 2014, 118, 10515-10524.
The Mechanism of Hydrophobic Drug Solubilization by Small Molecule Hydrotropes J J Booth, S Abbott and S Shimizu, J Phys Chem B., 2012, 116, 14915–14921.
Estimating hydration changes upon biomolecular reactions from osmotic stress, high pressure, and preferential hydration experiments S Shimizu, Proc Natl Acad Sci USA, 2004, 101, 1195-1199.