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1
QM/MM X-ray refinement of zinc metalloenzymes.
J Inorg Biochem. 2010 May;104(5):512-22. doi: 10.1016/j.jinorgbio.2009.12.022. Epub 2010 Jan 7.
2
Refinement of protein crystal structures using energy restraints derived from linear-scaling quantum mechanics.
Acta Crystallogr D Biol Crystallogr. 2005 Mar;61(Pt 3):322-32. doi: 10.1107/S0907444904033669. Epub 2005 Feb 24.
3
Active site electronic structure and dynamics during metalloenzyme catalysis.
Nat Struct Biol. 2003 Feb;10(2):98-103. doi: 10.1038/nsb889.
4
The critical role of QM/MM X-ray refinement and accurate tautomer/protomer determination in structure-based drug design.
J Comput Aided Mol Des. 2021 Apr;35(4):433-451. doi: 10.1007/s10822-020-00354-6. Epub 2020 Oct 27.
6
Molecular dynamics study of zinc binding to cysteines in a peptide mimic of the alcohol dehydrogenase structural zinc site.
Phys Chem Chem Phys. 2009 Feb 14;11(6):975-83. doi: 10.1039/b815482a. Epub 2008 Dec 12.
8
Multiscale Quantum Refinement Approaches for Metalloproteins.
J Chem Theory Comput. 2021 Jun 8;17(6):3783-3796. doi: 10.1021/acs.jctc.1c00148. Epub 2021 May 25.
9
Structure of Escherichia coli AdhP (ethanol-inducible dehydrogenase) with bound NAD.
Acta Crystallogr Sect F Struct Biol Cryst Commun. 2013 Jul;69(Pt 7):730-2. doi: 10.1107/S1744309113015170. Epub 2013 Jun 27.
10
Quantum refinement of protein structures: implementation and application to the red fluorescent protein DsRed.M1.
J Phys Chem B. 2010 Nov 25;114(46):15413-23. doi: 10.1021/jp108095n. Epub 2010 Oct 26.

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A database overview of metal-coordination distances in metalloproteins.
Acta Crystallogr D Struct Biol. 2024 May 1;80(Pt 5):362-376. doi: 10.1107/S2059798324003152. Epub 2024 Apr 29.
2
Zinc finger structure determination by NMR: Why zinc fingers can be a handful.
Prog Nucl Magn Reson Spectrosc. 2022 Jun-Aug;130-131:62-105. doi: 10.1016/j.pnmrs.2022.07.001. Epub 2022 Jul 15.
7
Quantum crystallography.
Chem Sci. 2017 Jun 1;8(6):4159-4176. doi: 10.1039/c6sc05504d. Epub 2017 Mar 27.
8
QM/MM investigation of the catalytic mechanism of angiotensin-converting enzyme.
J Mol Model. 2016 Jun;22(6):132. doi: 10.1007/s00894-016-3004-2. Epub 2016 May 16.
9
Exploration of the zinc finger motif in controlling activity of matrix metalloproteinases.
J Phys Chem B. 2014 Nov 26;118(47):13505-12. doi: 10.1021/jp5088702. Epub 2014 Nov 14.
10
Using quantum mechanical approaches to study biological systems.
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4
Antibiotic deactivation by a dizinc beta-lactamase: mechanistic insights from QM/MM and DFT studies.
J Am Chem Soc. 2007 Sep 5;129(35):10814-22. doi: 10.1021/ja072532m. Epub 2007 Aug 11.
5
Stabilization of a transition-state analogue at the active site of yeast cytosine deaminase: importance of proton transfers.
J Phys Chem B. 2007 Jun 14;111(23):6501-6. doi: 10.1021/jp0670743. Epub 2007 May 17.
7
Hsp40 interacts directly with the native state of the yeast prion protein Ure2 and inhibits formation of amyloid-like fibrils.
J Biol Chem. 2007 Apr 20;282(16):11931-40. doi: 10.1074/jbc.M606856200. Epub 2007 Feb 26.
8
Accurate metal-site structures in proteins obtained by combining experimental data and quantum chemistry.
Dalton Trans. 2007 Feb 14(6):607-25. doi: 10.1039/b614448a. Epub 2006 Dec 4.

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