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The Next-Generation Sequencing Quality Initiative and Challenges in Clinical and Public Health Laboratories. [PDF]
Emerg Infect DisCherney B +7 more
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A comparison between QM/MM and QM/QM based fitting of condensed-phase atomic polarizabilities
Phys. Chem. Chem. Phys., 2014Condensed-phase polarizabilities were evaluated for a solute in the presence of a QM treated solvent (using the frozen-density embedding method), and compared to results for a solute surrounded by MM solvent point charges. In this way, the effects of solute–solvent Pauli repulsion on solute polarizabilities could be estimated.
Vosmeer, C.R. +4 more
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Comparison of QM-only and QM/MM models for the mechanism of tyrosinase
Faraday Discuss., 2011Two previous studies on the mechanism of tyrosinase have given quite conflicting results. In a QM-only study using a rather small model, a mechanism was suggested in which the tyrosine proton is removed before catalysis. This was followed by catalytic cycles where a superoxo ligand attacks the phenolate ring. In another, more recent study, at the QM/MM
Per E M, Siegbahn, Tomasz, Borowski
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QM and QM/MD simulations of the Vinca alkaloids docked to tubulin
Journal of Molecular Graphics and Modelling, 2011The Vinca alkaloids are a class of pharmaceutically relevant binary indole-indoline alkaloids based on and including natural extracts of the periwinkle plant, Catharanthus rosea. Two natural products, vinblastine and vincristine, have been in clinical use as important chemotherapy agents for over four decades.
Evan B, Kelly +2 more
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AIP Conference Proceedings, 2012
We present a simple guideline to inspect the large molecular systems towards QM/MM theory and various types of divide-and-conquer electronic structure theories, in which we utilize on the linear-response function. We present the basic ideas of our approach, simple introduction of the computational method, and some numerical results.
Shusuke Yamanaka +7 more
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We present a simple guideline to inspect the large molecular systems towards QM/MM theory and various types of divide-and-conquer electronic structure theories, in which we utilize on the linear-response function. We present the basic ideas of our approach, simple introduction of the computational method, and some numerical results.
Shusuke Yamanaka +7 more
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Transketolase: Mechanistic aspects from QM and QM/MM investigations
Transketolase (TK) is a pivotal enzyme of living systems metabolism, catalyzing the transfer of two-carbon units between substrates, like pentose phosphates in pentose phosphate pathway. Due to its central activity and involvement in biologically relevant routes, the inhibition of transketolase is object of interest for new therapeutics to contrast ...Dodaro A. +4 more
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мпортозамещение QMS систем или создание QMS заново
Автоматизация в промышленности, Выпуск 2 ...openaire +1 more source
1993
There is a multitude of different quantum theories, differing subtly or dramatically. We shall try to catch a glimpse of this universe of possibilities.
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There is a multitude of different quantum theories, differing subtly or dramatically. We shall try to catch a glimpse of this universe of possibilities.
openaire +1 more source