NIH NCRR Biomolecular Computing Budget Code:  
Biomolecular computing using high performance computing involves extensive, often complex calculations to determine or predict:
  1. The structure of biologically relevant macromolecules, e.g., proteins;
  2. Their structural and functional changes due to interactions with other molecules or drugs;
  3. How they are made in the cell and how they fold;
  4. How they interact with water and biological membranes, and
  5. Especially for drugs, the energetics of molecules going into solution.
Achieving meaningful results in a reasonable timeframe requires powerful computers and efficient software and algorithms. Hardware, including massively parallel processors, are available to several NCRR resource centers through a partnership with the NSF. Investigators at these resource centers develop the algorithms and software to address these important and difficult research problems.
Budget ($ M)
FY 95 Act 7.60
FY 96 Pres 6.60
FY 96 Est 6.60
FY 97 Rqst 7.30
Program Component Areas
  FY 96 FY 97
HECC 5.80 6.30
LSN 0.20 0.20
HCS    
HuCS 0.60 0.80
ETHR    
Agency Ties
DARPA  
NSF Partner
DOE  
NASA  
NIH  
NSA  
NIST  
NOAA  
EPA  
ED  
AHCPR  
VA  
Milestone Changes FY 96 goal of predicting protein structure from sequence will not be achieved. Significantly improved models for predicting protein folding are expected in FY 97.
FY 1995 Actual Milestones FY 1996 Estimated Milestones FY 1997 Agency Requested Milestones
Research on methodology to determine protein structure from sequence in conjunction with NMR experiments further developed to become available commercially. Improved methods to solve the multiple-minima problem.

Completed study of a complex of phospholipase A2 with a membrane, involved in many disorders such as toxic shock after injury, asthma, and arthritis.

Completed study of a related glucocorticoid receptor and initiated a related study on a DNA-binding protein, the estrogen receptor, and gene V protein.

Studied a DNA binding protein p53, a key factor in human cancers. Applied integration of graphics and molecular dynamics to problems in protein design using massively parallel processors. 		Methodology to predict protein structure using NMR data and sequence information; if successful, pharmaceutical companies should obtain new structures at least five times faster than currently possible. At least a partial solution of the protein folding problem will have been achieved.

A complete study of DNA binding protein p53 will be undertaken.

Several resource centers operational to support computational technology, both hardware and software, capable of addressing very large complexes of proteins and DNA in a water environments. Support new investigator-initiated research project grants. 		Methodology to predict protein structure from sequence and NMR data ready for commercialization.

Improve methods for predicting final protein structure from its amino acid sequence.

Continued improvements in computational technology capable of addressing increasingly larger complexes of proteins and DNA in water environment.

Support new investigator-initiated research project grants.