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Event Detail Information

"Hydration in Biological Computer Simulations"

Speaker Professor Toshiko Ichiye, Department of Chemistry, Georgetown University, Washington, D.C.
Date Apr 30, 2012
Time 3:00 pm  
Location 3269 Beckman Institute, 405 N. Mathews Ave
Sponsor Klaus Schulten
Contact Nancy Mallon
Phone 244-1586
Event type Biophysics
Views 1185
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 dipolequadrupole-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 dipolequadrupole-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.