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Quantum-chemistry based calibration of the alkali metal cation series (Li+Cs+) for large-scale polarizable molecular mechanics/dynamics simulations

Todor Dudev, Mike Devereux, Markus Meuwly, Carmay Lim, Jean-Philip Piquemal, Nohad Gresh
2014 Journal of Computational Chemistry  
The alkali metal cations in the series Li 1 ACs 1 act as major partners in a diversity of biological processes and in bioinorganic chemistry.  ...  In this article, we present the results of their calibration in the context of the SIBFA polarizable molecular mechanics/dynamics procedure.  ...  Acknowledgments The authors thank the Grand Equipement National de Calcul Intensif (GENCI): Institut du D eveloppement et des Ressources en Informatique Scientifique (IDRIS), Centre Informatique de l'Enseignement  ... 
doi:10.1002/jcc.23801 pmid:25545371 fatcat:4tgympr2cramrmsyggfodfd7ym

Quantum-Chemistry Based Calibration of the Alkali Metal Cation Series (Li+-Cs+) for Large-Scale Polarizable Molecular Mechanics/Dynamics Simulations

Todor Dudev, Mike Devereux, Markus Meuwly, Carmay Lim, Jean-Philip Piquemal, Nohad Gresh
2015
F o r P e e r R e v i e w Quantum-chemistry based calibration of the alkali metal cation series (Li+-Cs+) for large-scale polarizable molecular mechanics/dynamics simulations. Summary.  ...  The alkali metal cations in the series Li + -Cs + act as major partners in a diversity of biological processes and in bioinorganic chemistry.  ...  We thank the Grand Equipement National de Calcul Intensif (GENCI): Institut du  ... 
doi:10.5451/unibas-ep41806 fatcat:kmfkaxedrjazvbbgmc3tg32ihi

Addressing the Issues of Non-isotropy and Non-additivity in the Development of Quantum Chemistry-Grounded Polarizable Molecular Mechanics [chapter]

Nohad Gresh, Krystel El Hage, Elodie Goldwaser, Benoit de Courcy, Robin Chaudret, David Perahia, Christophe Narth, Louis Lagardère, Filippo Lipparini, Jean-Philip Piquemal
2015 Quantum Modeling of Complex Molecular Systems  
HAL is a multi-disciplinary open access archive for the deposit and dissemination of scientific research documents, whether they are published or not.  ...  The documents may come from teaching and research institutions in France or abroad, or from public or private research centers.  ...  We wish to thank the Grand Equipement National de Calcul Intensif (GENCI): Institut du  ... 
doi:10.1007/978-3-319-21626-3_1 fatcat:xaw5kkknnzb43mah7tndqy6k6m

Importance of explicit smeared lone-pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange-repulsion and charge transfer contributions

Léa El Khoury, Sehr Naseem-Khan, Karolina Kwapien, Zeina Hobaika, Richard G. Maroun, Jean-Philip Piquemal, Nohad Gresh
2017 Journal of Computational Chemistry  
We wish to thank the Grand Equipement National de Calcul Intensif (GENCI), Institut du Développement et des  ...  Anisotropic, polarizable molecular mechanics/dynamics (APMM/APMD) are an appealing alternative to QM/MM calculations for large-scale ligand-macromolecule simulations.  ...  These conclusions are consistent with those of a study devoted to the tetrahydrates of the alkali cations in the series Li + --Cs + , although the preference due to Epol was not dominating.  ... 
doi:10.1002/jcc.24830 pmid:28558168 fatcat:jxxlkoblozbdznjhny62qt4t7m

Dynamic Nuclear Hyperpolarization in Liquids [chapter]

Ulrich L. Günther
2011 Topics in current chemistry  
Magnetic resonance imaging (MRI), which is based on the same physical principles, is extensively used in medical diagnostics and represents the most widespread application of NMR.  ...  Unfortunately, there is no single implementation of DNP that would be suitable for a broader range of typical NMR applications.  ...  Acknowledgments I would like to thank Marina Bennati and Thomas Prisner for helpful discussions. I would like to thank Christian Ludwig for providing additional data for Fig. 16d .  ... 
doi:10.1007/128_2011_229 pmid:22025060 fatcat:k6qip3w45ba35evhtixchw372u

Comprehensive Enan-tio-selective Organocatalysis-Catalysts, Reactions, and Applications

N Mase, C Barbas, A Malkov, M Kabeshov, M Bella, O Kysilka, D Malyshev, K Pluháčkova, P Kočovský, M Kabeshov, O Kysilka, L Rulíšek (+4 others)
2016 Czech Chem. Soc. Symp. Ser   unpublished
This has led to the synthesis of a number of solid electrolytes with high conductivity due to various ions, in particular to monovalent alkali-metal cations 1 .  ...  Much less attention has been focused to new materials with high conductivity due to the larger alkali-metal cation, like rubidium and cesium.  ...  The method was successfully applied for the quantitative extraction of Li, Be, Ni, As, Se, Rb, Sb, Cs, W, Tl and U.  ... 
fatcat:3x7s5hghevhcvdojd43dsx57n4