TCBG Seminar

Hydration in Biological Computer Simulations

Professor Toshiko Ichiye
Department of Chemistry
Georgetown University
Washington, DC

Monday, April 30, 2012
3:00 pm (CT)
3269 Beckman Institute


Water is the most important component of any living organism, and has many unique properties that make substitution of other liquids impossible. However, the ability to treat water properly in simulations of biological systems has been hampered by the potential energy functions used for water and by the computational speeds necessary to improve them. Here, the soft-sticky dipole-quadrupole-octupole (SSDQO) water model is shown to be a computationally fast and yet very accurate model of liquid water. More importantly, simulations with the soft-sticky dipole-quadrupole-octupole (SSDQO) water model are significantly different and more accurate for hydrophilic and hydrophobic solvation, which is important for biological macromolecules. New understanding of hydrophilic solvation is also presented.

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