DescriptionThe overarching goal of the research to be performed using XSEDE resources is to characterize the thermodyanmic and dynamic driving forces for the behavior and properties of systems at the molecular level. This work will involve calculation of molecular free energies of transfer between different systems, molecular flow in nanoporous materials, determination and refinement of molecular interactions in different environments, and simulations of biomolecular systems. One key focus of this work will by on optimizing our use of co-processor hardware, the Intel Xeon Phi cards in particular, to facilitate our brand of scientific discovery.
OrganizationOklahoma State University
Sponsor Campus GridOSG-XSEDE
Principal Investigator
Christopher Fennell
Field Of ScienceChemistry