NMR Solvent Shifts of Adenine in Aqueous Solution from Hybrid QM/MM Molecular Dynamics Simulations

Sittipong Komin; Christian Gossens; Ivano Tavernelli; Ursula Rothlisberger; Daniel Sebastiani

doi:10.1021/jp067263l

NMR Solvent Shifts of Adenine in Aqueous Solution from Hybrid QM/MM Molecular Dynamics Simulations

The Journal of Physical Chemistry B ◽

10.1021/jp067263l ◽

2007 ◽

Vol 111 (19) ◽

pp. 5225-5232 ◽

Cited By ~ 28

Author(s):

Sittipong Komin ◽

Christian Gossens ◽

Ivano Tavernelli ◽

Ursula Rothlisberger ◽

Daniel Sebastiani

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Molecular Dynamics Simulations ◽

Solvent Shifts ◽

Dynamics Simulations

Trimethylamine-N-oxide: its hydration structure, surface activity, and biological function, viewed by vibrational spectroscopy and molecular dynamics simulations

Physical Chemistry Chemical Physics ◽

10.1039/c6cp07284d ◽

2017 ◽

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pp. 6909-6920 ◽

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Author(s):

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Johannes Hunger ◽

Ellen H. G. Backus ◽

Wataru Mizukami ◽

Mischa Bonn ◽

...

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Molecular Dynamics Simulations ◽

Surface Activity ◽

Vibrational Spectroscopy ◽

Biological Function ◽

Molecular Simulations ◽

Structure Surface ◽

Dynamics Simulations ◽

Hydrophilicity And Hydrophobicity

Vibrational spectroscopy and molecular simulations revealed the hydrophilicity and hydrophobicity of TMAO in aqueous solution.

Molecular-Dynamics Simulations of C- and N-Terminal Peptide Derivatives of GCN4-p1 in Aqueous Solution

Chemistry & Biodiversity ◽

10.1002/cbdv.200590078 ◽

2005 ◽

Vol 2 (8) ◽

pp. 1086-1104 ◽

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Author(s):

John H. Missimer ◽

Michel O. Steinmetz ◽

Wolfgang Jahnke ◽

Fritz K. Winkler ◽

Wilfred F. van Gunsteren ◽

...

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Molecular Dynamics Simulations ◽

Peptide Derivatives ◽

C And N ◽

Dynamics Simulations ◽

Derivatives Of

Molecular dynamics simulations of removal of cyanide from aqueous solution using boron nitride nanotubes

Computational Materials Science ◽

10.1016/j.commatsci.2016.10.040 ◽

2017 ◽

Vol 128 ◽

pp. 8-14 ◽

Cited By ~ 8

Author(s):

Jafar Azamat ◽

Alireza Khataee

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Boron Nitride ◽

Molecular Dynamics Simulations ◽

Boron Nitride Nanotubes ◽

Dynamics Simulations

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The Journal of Physical Chemistry B ◽

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1999 ◽

Vol 103 (18) ◽

pp. 3791-3796 ◽

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Author(s):

Dmitry Bedrov ◽

Grant D. Smith

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Water Potential ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations

The structures of ozone and HOx radicals in aqueous solution from combined quantum/classical molecular dynamics simulations

The Journal of Chemical Physics ◽

10.1063/1.2198818 ◽

2006 ◽

Vol 124 (19) ◽

pp. 194502 ◽

Cited By ~ 32

Author(s):

Stéphanie Chalmet ◽

Manuel F. Ruiz-López

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Molecular Dynamics Simulations ◽

Classical Molecular Dynamics ◽

Dynamics Simulations

Salt Crystallization from an Evaporating Aqueous Solution by Molecular Dynamics Simulations

The Journal of Physical Chemistry B ◽

10.1021/jp034461t ◽

2003 ◽

Vol 107 (33) ◽

pp. 8271-8274 ◽

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Martin Mucha ◽

Pavel Jungwirth

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Molecular Dynamics Simulations ◽

Salt Crystallization ◽

Dynamics Simulations

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Theoretical and Computational Chemistry - Molecular Dynamics - From Classical to Quantum Methods ◽

10.1016/s1380-7323(99)80054-5 ◽

1999 ◽

pp. 859-898 ◽

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Author(s):

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Rebecca C. Wade

Keyword(s):

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Aqueous Solution ◽

Molecular Dynamics Simulations ◽

Small Peptides ◽

Dynamics Simulations

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Computational Chemistry: Reviews of Current Trends ◽

10.1142/9789812812148_0005 ◽

1997 ◽

pp. 217-250

Author(s):

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Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Biological Molecules ◽

Ab Initio Potentials ◽

Dynamics Simulations

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Computer Aided Innovation of New Materials II ◽

10.1016/b978-0-444-89778-7.50070-0 ◽

1993 ◽

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M. Aida ◽

G. Corongiu ◽

E. Clementi

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Nucleic Acids ◽

Force Field ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations

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Journal of the Chemical Society Faraday Transactions ◽

10.1039/ft9959100031 ◽

1995 ◽

Vol 91 (1) ◽

pp. 31-39 ◽

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Haruhisa Hayashi ◽

Hideki Tanaka ◽

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Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Ethylene Glycol ◽

Molecular Dynamics Simulations ◽

Flexible Molecules ◽

Dynamics Simulations