Hybrid Quantum Mechanics Molecular Mechanics Simulations of Biological Systems
EMSL Project ID
49180
Abstract
Biological processes are comprised of complex interconnected chains of chemical reactions. These reactions occur in the presence of extended macromolecular structures that regulate local electronic structure transformations and propagate their effects to the macroscopic scale. Fundamental understanding of this process, which controls how molecular scale information is manifested in the observable phenomena, is of great scientific and practical importance. The main objective of our proposal is to investigate this problem through development and application of advanced computational, in-silico modeling approaches.
Project Details
Start Date
2015-11-23
End Date
2016-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members