ICRA Conference 2001 Conference Paper
Physical Geometric Algorithms for Structural Molecular Biology
- Bruce Randall Donald
- Christopher Bailey-Kellogg
- Jack Kelley
- Ryan H. Lilien
This paper surveys our recent work in three key areas, using a physical geometric algorithm approach to data interpretation, experiment planning, and drug design: 1) data-directed computational protocols for high-throughput protein structure determination; 2) an experiment planning and data interpretation algorithms for reducing mass degeneracy in mass spectrometry; and 3) computer-aided drug design tools and applying them to the design of an inhibitor for the core-binding factor-/spl beta/ on-coprotein (CBF/spl beta/-MYII11), a fusion protein involved in some forms of acute myclomonocytic leukemia. Our long-range goal is the structural and functional understanding of biopolymer interactions in systems of significant biochemical as well as pharmacological interest. The research overviewed here represents a set of important steps towards that goal.