The Protonation Status of Compound II in Myoglobin, Studied by a Combination of Experimental Data and Quantum Chemical Calculations: Quantum Refinement
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TLDR
In this article, a combined experimental and theoretical investigation of met-myoglobin (Fe III ) with H 2 O 2 gives rise to ferryl myoglobin, which is closely related to compound II in peroxidases.About:
This article is published in Biophysical Journal.The article was published on 2004-11-01 and is currently open access. It has received 56 citations till now. The article focuses on the topics: Single bond & Protonation.read more
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QM/MM Methods for Biomolecular Systems
Hans Martin Senn,Walter Thiel +1 more
TL;DR: To model large biomolecules the logical approach is to combine the two techniques and to use a QM method for the chemically active region and an MM treatment for the surroundings, enabling the modeling of reactive biomolecular systems at a reasonable computational effort while providing the necessary accuracy.
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The role of quantum mechanics in structure-based drug design.
Kaushik Raha,Martin Peters,Bing Wang,Ning Yu,Andrew M. Wollacott,Lance M. Westerhoff,Kenneth M. Merz +6 more
TL;DR: Objectively validating the improved applicability and performance of QM over classical-based models in DD will be the focus of research in the coming years along with research on the conformational sampling problem as it relates to protein-ligand complexes.
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Structures of the high-valent metal-ion haem-oxygen intermediates in peroxidases, oxygenases and catalases.
TL;DR: In this paper, a review of the most recent structural investigations for the different intermediates of these proteins is presented, in particular quantum refinement, which is a combination of QM calculations and crystallography.
Journal ArticleDOI
Bioinorganic Chemistry: Inorganic Elements in the Chemistry of Life. An Introduction and Guide.
Journal ArticleDOI
Application of Badger's Rule to Heme and Non-Heme Iron−Oxygen Bonds: An Examination of Ferryl Protonation States
TL;DR: It is concluded that the ferryl forms of myoglobin, horseradish peroxidase, and cytochrome c peroxIDase are authentic iron(IV)oxos with Fe-O bonds on the order of 1.66 A and pKa's < 4.
References
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Alexander D. MacKerell,D. Bashford,M. Bellott,Roland L. Dunbrack,Jeffrey D. Evanseck,Martin J. Field,Stefan Fischer,Jiali Gao,H. Guo,S. Ha,Diane Joseph-McCarthy,L. Kuchnir,K. Kuczera,F. T. K. Lau,C. Mattos,Stephen W. Michnick,Thien H. Ngo,D. T. Nguyen,B. Prodhom,W. E. Reiher,Benoît Roux,M. Schlenkrich,Jeremy C. Smith,Roland H. Stote,John E. Straub,Masakatsu Watanabe,J. Wiórkiewicz-Kuczera,D. Yin,Martin Karplus +28 more
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Fully optimized contracted Gaussian basis sets for atoms Li to Kr
TL;DR: In this article, various contracted Gaussian basis sets for atoms up to Kr are presented which have been determined by optimizing atomic self-consistent field ground state energies with respect to all basis set parameters, i.e., orbital exponents and contraction coefficients.
Book
AB INITIO Molecular Orbital Theory
TL;DR: In this paper, the use of theoretical models as an alternative to experiment in making accurate predictions of chemical phenomena is discussed, and the formulation of theoretical molecular orbital models starting from quantum mechanics is discussed.