Toward the quantum chemical calculation of nuclear magnetic resonance chemical shifts of proteins

Andrea Frank, Ionut Onila, Heiko M. Möller, Thomas E. Exner
2011 Proteins: Structure, Function, and Bioinformatics  
Despite the many protein structures solved successfully by nuclear magnetic resonance (NMR) spectroscopy, quality control of NMR structures is still by far not as well established and standardized as in crystallography. Therefore, there is still the need for new, independent, and unbiased evaluation tools to identify problematic parts and in the best case also to give guidelines that how to fix them. We present here, quantum chemical calculations of NMR chemical shifts for many proteins based
more » ... our fragment-based quantum chemical method: the adjqstable density matrix assembler (AD MA). These results show that BC chemical shifts of reasonable accuracy can be obtained that can already provide a powerful measure for the structure validation. IH and even more J5N chemical shifts deviate more strongly from experiment due to . the insufficient treatment of'sol~ vent effects and conformational averaging.
doi:10.1002/prot.23041 pmid:21557322 fatcat:mryoggepbjftvfkjuap25nqcuy