De Novo Structure-Based Molecular Design
EMSL Project ID
16305
Abstract
This project involves the use of the MSCF supercomputer to develop and run de novo structure-based HostDesigner software on a parallel architecture. Tasks involve (1) completing the testing of an exisiting beta version of a parallel HostDesigner code and (2) application of this code to search for improved molecular receptors for cation and anion binding. Envisioned applications will require substantial computer time (e.g., one run may can take up to 24 hrs on 32 processors). Thus, we are requesting access to the EMSL supercomputer. This access will support two existing projects funded under the Office of Science, US DOE.
Project Details
Project type
Capability Research
Start Date
2005-08-08
End Date
2006-11-08
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Bryantsev V, and BP Hay. 2006. "De novo structure-based design of bisurea hosts for tetrahedral oxyanion guests." Journal of the American Chemical Society 128(6):2035-2042.
Bryantsev V, and BP Hay. 2006. "De novo structure-based design of bisurea hosts for tetrahedral oxyanion guests." Journal of the American Chemical Society 128(6):2035-2042.
Hay BP, TK Firman, and BA Moyer. 2005. "Structural Design Criteria for Anion Hosts: Strategies for Achieving Anion Shape Recognition through the Complementary Placement of Urea Donor Groups." Journal of the American Chemical Society 127(6):1810-1819.