robust, integrated computational control of nmr experiments to achieve optimal assignment by adapt-nmr强劲,综合计算控制adapt-nmr的核磁共振实验中实现最优分配.pdfVIP

Robust, Integrated Computational Control of NMR Experiments to Achieve Optimal Assignment by ADAPT-NMR 1 1 2 1 3 Arash Bahrami , Marco Tonelli , Sarata C. Sahu , Kiran K. Singarapu , Hamid R. Eghbalnia , John L. Markley1,2* 1 National Magnetic Resonance Facility at Madison, Biochemistry Department, University of Wisconsin - Madison, Madison, Wisconsin, United States of America, 2 Center for Eukaryotic Structural Genomics, University of Wisconsin-Madison, Madison, Wisconsin, United States of America, 3 Department of Molecular and Cellular Physiology, University of Cincinnati, Cincinnati, Ohio, United States of America Abstract ADAPT-NMR (Assignment-directed Data collection Algorithm utilizing a Probabilistic Toolkit in NMR) represents a groundbreaking prototype for automated protein structure determination by nuclear magnetic resonance (NMR) spectroscopy. With a [13C,15N]-labeled protein sample loaded into the NMR spectrometer, ADAPT-NMR delivers complete backbone resonance assignments and secondary structure in an optimal fashion without human intervention. ADAPT-NMR achieves this by implementing a strategy in which the goal of optimal assignment in each step determines the subsequent step by analyzing the current sum of available data. ADAPT-NMR is the first iterative and fully automated approach designed specifically for the optimal assignment of proteins with fast data collection as a byproduct of this goal. ADAPT- NMR evaluates the current spectral information, and uses a goal-directed objective function to select the optimal next data collection step(s) and then directs the NMR spectrometer to collect the selected data set. ADAPT-NMR extracts