ReviewPhilosophical transactions of the Royal Society of London. Series B, Biological sciences2005
Quantum chemical studies of protein structure.
Review in Philosophical transactions of the Royal Society of London. Series B, Biological sciences, 2005. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed.
- The promise of molecular science in brain health. What breakthroughs are anticipated in the next 20 years?Cerebral circulation - cognition and behavior · 2024Article
- Quantum Chemistry Calculations for Metabolomics.Chemical reviews · 2021Review
- Article
- Evaluating electronic structure methods for accurate calculation ofJournal of computational chemistry · 2017Article
- Article
- Metal Fluorides: Tools for Structural and Computational Analysis of Phosphoryl Transfer Enzymes.Topics in current chemistry (Cham) · 2017Review
- Elucidating the fundamental forces in protein crystal formation: the case of crambin.Chemical science · 2016Article
- Protonation states and catalysis: Molecular dynamics studies of intermediates in tryptophan synthase.Protein science : a publication of the Protein Society · 2016Article
- Switches of hydrogen bonds during ligand-protein association processes determine binding kinetics.Journal of molecular recognition : JMR · 2014Article
- Cytochrome-P450-cytochrome-b5 interaction in a membrane environment changes 15N chemical shift anisotropy tensors.The journal of physical chemistry. B · 2013Article
- Quantum chemical calculations of amide-15N chemical shift anisotropy tensors for a membrane-bound cytochrome-b5.The journal of physical chemistry. B · 2013Article
- Atomic details of near-transition state conformers for enzyme phosphoryl transfer revealed by MgF-3 rather than by phosphoranes.Proceedings of the National Academy of Sciences of the United States of America · 2010Article
- Protein structure refinement using 13C alpha chemical shift tensors.Journal of the American Chemical Society · 2009Article
- NMR and X-ray analysis of structural additivity in metal binding site-swapped hybrids of rubredoxin.BMC structural biology · 2007Article
- Critical Assessment of the Performance of Density Functional Methods for Several Atomic and Molecular Properties.Journal of chemical theory and computation · 2007Article
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Abstract
Quantum chemical methods now permit the prediction of many spectroscopic observables in proteins and related model systems, in addition to electrostatic properties, which are found to be in excellent accord with those determined from experiment. I discuss the developments over the past decade in these areas, including predictions of nuclear magnetic resonance chemical shifts, chemical shielding tensors, scalar couplings and hyperfine (contact) shifts, the isomer shifts and quadrupole splittings in Mössbauer spectroscopy, molecular energies and conformations, as well as a range of electrostatic properties, such as charge densities, the curvatures, Laplacians and Hessians of the charge density, electrostatic potentials, electric field gradients and electrostatic field effects. The availability of structure/spectroscopic correlations from quantum chemistry provides a basis for using numerous spectroscopic observables in determining aspects of protein structure, in determining electrostatic properties which are not readily accessible from experiment, as well as giving additional confidence in the use of these techniques to investigate questions about chemical bonding and chemical reactions.
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