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

ABSTRACT: 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 parameters in a nuclei-specific manner to capture potenti

SUBMITTER: Nielsen JT 

PROVIDER: S-EPMC3270304 | biostudies-literature | 2012 Jan

REPOSITORIES: biostudies-literature