Journal article
Recommending Hartree-Fock theory with London-dispersion and basis-set-superposition corrections for the optimization or quantum refinement of protein structures
L Goerigk, CA Collyer, JR Reimers
Journal of Physical Chemistry B | Published : 2014
DOI: 10.1021/jp510148h
Abstract
We demonstrate the importance of properly accounting for London dispersion and basis-set-superposition error (BSSE) in quantum-chemical optimizations of protein structures, factors that are often still neglected in contemporary applications. We optimize a portion of an ensemble of conformationally flexible lysozyme structures obtained from highly accurate X-ray crystallography data that serve as a reliable benchmark. We not only analyze root-mean-square deviations from the experimental Cartesian coordinates, but also, for the first time, demonstrate how London dispersion and BSSE influence crystallographic R factors. Our conclusions parallel recent recommendations for the optimization of sma..
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Grants
Awarded by Australian Research Council
Funding Acknowledgements
L.G. acknowledges funding from the German Academy of Sciences "Leopoldine until March 2014 (Grant LPDS 2011-11). In April 2014, L.G. became a recipient of an Australian Research Council (ARC) Discovery Early Career Researcher Award (Project DE140100550). Funding from the Selby Scientific Foundation 2014 Selby Research Award is also acknowledged. Finally, we are also grateful for the generous allocation of computing time from the National Computational Infrastructure (NCI) National Facility under the National Computational Merit Allocation Scheme and from Intersect Australia Ltd (Projects d63, fk5, and r88).