Benchmark studies of non-covalent stacking interactions
EMSL Project ID
48237
Abstract
We propose to study non-covalent interactions resulting from the stacking between aromatic rings. These types of interactions control the structure of DNA and RNA fragments, they play a role in protein folding and are the basis for template-directed synthesis. This proposal aims at establishing new benchmarks for prototypical stacking systems by combining the unique capabilities and resources of EMSL, as manifested in the NWChem software and the Cascade supercomputer.
Project Details
Start Date
2014-02-03
End Date
2014-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Apra E, M Klemm, and K Kowalski. 2014. "Efficient Implementation of Many-body Quantum Chemical Methods on the Intel Xeon Phi Coprocessor." In 2014 International Conference for High Performance Computing, Networking, Storage and Analysis (SC), pp. 674-684. IEEE Press, Piscataway, NJ. doi:10.1109/SC.2014.60
Miliordos E, E Apra, and SS Xantheas. 2014. "A Benchmark Theoretical Study of the ?-? Binding Energy in the Benzene Dimer." Journal of Physical Chemistry A. doi:10.1021/jp5024235