Enhancement and Deployment of the Quantum Mechanical NMR Pose Scoring Method

Merz, Kenneth M.

Abstract

Funding Agency

• Agency: National Institute of Health (NIH)
• Institute: National Institute of General Medical Sciences (NIGMS)
• Type: Small Business Technology Transfer (STTR) Grants - Phase II (R42)
• Project #: 4R42GM075636-02
• Application #: 7327341
• Study Section: Special Emphasis Panel (ZRG1-MDCN-L (10))
• Program Officer: Preusch, Peter C
• Project Start: 2006-09-01
• Project End: 2009-02-28
• Budget Start: 2007-03-15
• Budget End: 2008-02-29
• Support Year: 2
• Fiscal Year: 2007
• Total Cost: $433,795

Institution

• Name: Quantumbio, Inc.
• DUNS #: 172210572
• City: State College
• State: PA
• Country: United States
• Zip Code: 16803

Publications

Fu, Zheng; Li, Xue; Miao, Yipu et al. (2013) Conformational analysis and parallel QM/MM X-ray refinement of protein bound anti-Alzheimer drug donepezil. J Chem Theory Comput 9:1686-1693

Wang, Bing; Westerhoff, Lance M; Merz Jr, Kenneth M (2007) A critical assessment of the performance of protein-ligand scoring functions based on NMR chemical shift perturbations. J Med Chem 50:5128-34