2003, Volume 65, Pt. 3, 593--611

Ab-Initio Computation Of The 3d-Structures Of Proteins By Nonparametric Statistical Methods --- Medium And Short Range Distance Estimates

By

JYOTHI S., Nicholas Piramal India Limited, Mumbai, INDIA and

RAJANI R. JOSHI, Indian Institute of Technology, Mumbai, INDIA

SUMMARY. We have formulated the {\it ab-initio} prediction of the 3d-structure of proteins as a probabilistic programming problem where the inter-residue distances are treated as random variables. Lower and upper bounds for these random variables and the corresponding probabilities are estimated by nonparametric statistical methods. In this paper we focus on the estimation procedure for the {\it short} and {\it medium range} residue separation. Validation of the predicted structures show our method to be more accurate. Also, our method is found to be computationally most efficient than other existing {\it ab-initio} structure prediction methods.

AMS (1991) subject classification. 92C40, 62H30, 62G08, 90C15, 90C90.

Key words and phrases. ab-initio protein structure prediction, distance geometry, nonparametric discriminant analysis, nonparametric regression, probabilistic programming.

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