Nmr/structural biology - future promise needs new applied math

David Cowburn
Albert Einstein College of Medicine, Yeshiva University

(January 24, 2011 2:30 PM - 3:30 PM)

Nmr/structural biology - future promise needs new applied math

Abstract

Structures and dynamics of proteins and their complexes are revealed in great details by NMR methods. In contrast to crystallography, no requirement for crystallization, or for low temperature. So processes are closer to physiological conditions. New in-cell methods make this more of a reality. The experimental process is very slow because of Intrinsic low sensitivity of method Buggy whip approaches to data analysis and use of prior known information -over-focus on graphical interfaces and link to spectroscopy There is no 'master equation' Need improved, faster methods which incorporate chemical information appropriately, use probability methods in an integrated way, and make reasonable assumptions about averaging and motions. Incorporate known information into experiment design for assignment and data collection Break separation of assignment and structure calculation Identify region of conformational spaces available from NMR data Complete the loop of analysis and place complete analysis in a proper statistical framework Use predictive power of integrated approach for Speed up for structural genomics Synthetic reconstruction and analysis of muilti-domain/ complexes for therapeutic target evaluation Predictive structure/ function relationships for newly engineered systems (including de novo biology)