Chemical shift prediction for protein structure calculation and quality assessment using an optimally parameterized force field
 

Chemical shift prediction for protein structure calculation and quality assessment using an optimally parameterized force field


Publication year: 2011
Source: Progress in Nuclear Magnetic Resonance Spectroscopy, In Press, Accepted Manuscript, Available online 23 May 2011</br>
Jakob T., Nielsen , Hamid R., Eghbalnia , Niels Chr., Nielsen</br>
The exquisite sensitivity of chemical shifts as reporters of structural information, and the ability to measure them routinely and accurately, gives great import to formulations that elucidate the structure-chemical-shift relationship. Here we present a new and highly accurate, precise, and robust formulation for the prediction of NMR chemical shifts from protein structures. Our approach, shAIC (shift prediction guided by Akaikes Information Criterion), capitalizes on mathematical ideas and an information-theoretic principle, to represent the functional form of the relationship between structure and chemical shift as a parsimonious sum of smooth analytical potentials which optimally takes into account short-, medium-, and long-range...</br>
Graphical abstract

*Graphical abstract:**Highlights:*? We present a new method, shAIC, for predicting protein chemical shift based on the structure ? shAIC is a statistical approach using a sum of analytical, smooth, differential potentials ? shAIC uses Akaikes Information Criterion to optimally parameterize the method ? shAIC is equally or more accurate than other methods ? shAIC uses novel structural parameters of medium and long range
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