NDLI: Na$^{+}$, K$^{+}$ and Tl$^{+}$ hydration from QM/MM computations and MD simulations with a polarizable force field

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Interdisciplinary Sciences: Computational Life Sciences : Volume 1

Na$^{+}$, K$^{+}$ and Tl$^{+}$ hydration from QM/MM computations and MD simulations with a polarizable force field

Content Provider	Springer Nature Link
Author	Lev, Bogdan B. Salahub, Dennis R. Noskov, Sergei Yu
Copyright Year	2010
Abstract	The hydration of three different monovalent cations was studied with a number of theoretical approaches ranging from classical MD simulations to MD simulations with a polarizable force field and finally to QM/MM MD. A particular emphasis was put on the development of a novel polarizable potential function for studies of Tl$^{+}$ hydration enabling the ability to reproduce key features observed in QM/MM simulations. We extended the CHARMM-deMon interface developed previously to studies of ion hydration with QM/MM simulations. All simulations reproduce experimental data on the Radial Distribution Function (RDF) accurately. However, notable differences start to emerge in the description of probabilities for coordination states of an ion if explicit account of polarization is included.
Starting Page	12
Ending Page	20
Page Count	9
File Format	PDF
ISSN	19132751
Journal	Interdisciplinary Sciences: Computational Life Sciences
Volume Number	2
Issue Number	1
e-ISSN	18671462
Language	English
Publisher	International Association of Scientists in the Interdisciplinary Areas
Publisher Date	2010-01-28
Publisher Place	Springer
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	MD simulations QM/MM polarizable force field ion solvation coordination shell Computational Science and Engineering Theoretical, Mathematical and Computational Physics Theoretical and Computational Chemistry Statistics for Life Sciences, Medicine, Health Sciences Computational Biology/Bioinformatics Computer Application in Life Sciences
Content Type	Text
Resource Type	Article
Subject	Biochemistry, Genetics and Molecular Biology Health Informatics Computer Science Applications

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