Solvation of Small Disulfonate Anions in Water/Methanol Mixtures Characterized by High-Field Pulse Electron Nuclear Double Resonance and Molecular Dynamics Simulations

Jeannine Heller; Hossam Elgabarty; Bilin Zhuang; Daniel Sebastiani; Dariush Hinderberger

doi:10.1021/jp910335t

Solvation of Small Disulfonate Anions in Water/Methanol Mixtures Characterized by High-Field Pulse Electron Nuclear Double Resonance and Molecular Dynamics Simulations

The Journal of Physical Chemistry B ◽

10.1021/jp910335t ◽

2010 ◽

Vol 114 (22) ◽

pp. 7429-7438 ◽

Cited By ~ 9

Author(s):

Jeannine Heller ◽

Hossam Elgabarty ◽

Bilin Zhuang ◽

Daniel Sebastiani ◽

Dariush Hinderberger

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

High Field ◽

Double Resonance ◽

Pulse Electron ◽

Electron Nuclear Double Resonance ◽

Field Pulse ◽

Dynamics Simulations

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High field NMR techniques, molecular modelling and molecular dynamics simulations in the study of the inclusion complex of the cognition activator (±)-1-(4-methoxybenzoyl)-5-oxo-2-pyrrolidinepropanoic acid (CI-933) with β-cyclodextrin

Journal of Molecular Structure ◽

10.1016/0022-2860(94)08437-m ◽

1995 ◽

Vol 350 (1) ◽

pp. 71-82 ◽

Cited By ~ 15

Author(s):

Maria E. Amato ◽

Giuseppe M. Lombardo ◽

Giuseppe C. Pappalardo ◽

Giuseppe Scarlata

Keyword(s):

Molecular Dynamics ◽

Inclusion Complex ◽

Molecular Dynamics Simulations ◽

Molecular Modelling ◽

High Field ◽

Nmr Techniques ◽

Dynamics Simulations

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High-field NMR spectroscopic techniques combined with molecular dynamics simulations for the study of the inclusion complexes of α- and β-cyclodextrins with the cognition activator 3-phenoxypyridine sulphate (CI-844)

Magnetic Resonance in Chemistry ◽

10.1002/(sici)1097-458x(199810)36:10<693::aid-omr354>3.0.co;2-x ◽

1998 ◽

Vol 36 (10) ◽

pp. 693-705 ◽

Cited By ~ 14

Author(s):

Maria E. Amato ◽

Kenny B. Lipkowitz ◽

Giuseppe M. Lombardo ◽

Giuseppe C. Pappalardo

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Inclusion Complexes ◽

High Field ◽

Spectroscopic Techniques ◽

Dynamics Simulations

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Human Factor Xa Bound Amidine Inhibitor Conformation by Double Rotational-Echo Double Resonance Nuclear Magnetic Resonance and Molecular Dynamics Simulations

Journal of Medicinal Chemistry ◽

10.1021/jm0202324 ◽

2003 ◽

Vol 46 (3) ◽

pp. 359-363 ◽

Cited By ~ 8

Author(s):

Lynda M. McDowell ◽

Margaret A. McCarrick ◽

Daniel R. Studelska ◽

Robert D. O'Connor ◽

David R. Light ◽

...

Keyword(s):

Molecular Dynamics ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Molecular Dynamics Simulations ◽

Human Factor ◽

Double Resonance ◽

Factor Xa ◽

Rotational Echo Double Resonance ◽

Dynamics Simulations ◽

Nuclear Magnetic

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Combined Application of High-Field Diffusion NMR and Molecular Dynamics Simulations To Study Dynamics in a Mixture of Carbon Dioxide and an Imidazolium-Based Ionic Liquid

The Journal of Physical Chemistry B ◽

10.1021/jp304528d ◽

2012 ◽

Vol 116 (30) ◽

pp. 9141-9151 ◽

Cited By ~ 39

Author(s):

Eric D. Hazelbaker ◽

Samir Budhathoki ◽

Aakanksha Katihar ◽

Jindal K. Shah ◽

Edward J. Maginn ◽

...

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulations ◽

High Field ◽

Combined Application ◽

Diffusion Nmr ◽

Field Diffusion ◽

Dynamics Simulations

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Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations

Molecular Physics ◽

10.1080/002689700162045 ◽

2000 ◽

Vol 98 (11) ◽

pp. 701-707

Author(s):

Alessandro Sergi, Mauro Ferrario, Francesco Bu

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Tracer diffusion in perfectly aligned liquid crystalline phases Kinetic theory and molecular dynamics simulations

Molecular Physics ◽

10.1080/00268979709482789 ◽

1997 ◽

Vol 91 (6) ◽

pp. 993-1003 ◽

Cited By ~ 1

Author(s):

ANJALI KHARE ◽

DAVID KOFKE ◽

GLENN EVANS

Keyword(s):

Molecular Dynamics ◽

Kinetic Theory ◽

Molecular Dynamics Simulations ◽

Liquid Crystalline ◽

Tracer Diffusion ◽

Crystalline Phases ◽

Liquid Crystalline Phases ◽

Dynamics Simulations

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ERRATUM Molecular dynamics simulations of liquid crystal phases using atomistic potentials

Molecular Physics ◽

10.1080/002689798167430 ◽

1998 ◽

Vol 95 (1) ◽

pp. 121-121

Author(s):

CARL MCBRIDE MARK R. WILSON JUDITH A. K.

Keyword(s):

Molecular Dynamics ◽

Liquid Crystal ◽

Molecular Dynamics Simulations ◽

Crystal Phases ◽

Dynamics Simulations ◽

Liquid Crystal Phases

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Nonequilibrium Molecular Dynamics Simulations of 3-Methylhexane: The Effect of Inter- and Intramolecular Potential Models on Simulated Viscosity

The Journal of Physical Chemistry A ◽

10.1021/jp971476g ◽

1997 ◽

Vol 101 (27) ◽

pp. 5026-5026

Author(s):

Maija Lahtela ◽

Tapani A. Pakkanen ◽

Richard L. Rowley

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Nonequilibrium Molecular Dynamics ◽

Potential Models ◽

Dynamics Simulations

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Assessment of all-atom potentials for modeling membranes: molecular dynamics simulations of solid and liquid alkanes and crystals of phospholipid fragments

Journal de Chimie Physique ◽

10.1051/jcp/1997941482 ◽

1997 ◽

Vol 94 ◽

pp. 1482-1502 ◽

Cited By ~ 27

Author(s):

DJ Tobias ◽

K Tu ◽

ML Klein

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations ◽

Liquid Alkanes

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Molecular Dynamics Simulations of Retrograde Condensation in Nanoporous Shale

Proceedings of the 3rd Unconventional Resources Technology Conference ◽

10.15530/urtec-2015-2172738 ◽

2015 ◽

Cited By ~ 1

Author(s):

William R. Welch ◽

Mohammad Piri

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Retrograde Condensation ◽

Dynamics Simulations

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