Examination of Trifluoroethanol Interactions with Trp-Cage in Trifluoroethanol–Water at 298 K through Molecular Dynamics Simulations and Intermolecular Nuclear Overhauser Effects

J. T. Gerig

doi:10.1021/acs.jpcb.9b01171

Examination of Trifluoroethanol Interactions with Trp-Cage in Trifluoroethanol–Water at 298 K through Molecular Dynamics Simulations and Intermolecular Nuclear Overhauser Effects

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.9b01171 ◽

2019 ◽

Vol 123 (15) ◽

pp. 3248-3258

Author(s):

J. T. Gerig

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Nuclear Overhauser ◽

Nuclear Overhauser Effects ◽

Dynamics Simulations

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Investigation of Methanol–Peptide Nuclear Overhauser Effects through Molecular Dynamics Simulations

The Journal of Physical Chemistry B ◽

10.1021/jp211098v ◽

2012 ◽

Vol 116 (6) ◽

pp. 1965-1973 ◽

Cited By ~ 7

Author(s):

J. T. Gerig

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Nuclear Overhauser ◽

Nuclear Overhauser Effects ◽

Dynamics Simulations

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Investigation of Ethanol–Peptide and Water–Peptide Interactions through Intermolecular Nuclear Overhauser Effects and Molecular Dynamics Simulations

The Journal of Physical Chemistry B ◽

10.1021/jp4007526 ◽

2013 ◽

Vol 117 (17) ◽

pp. 4880-4892 ◽

Cited By ~ 14

Author(s):

J. T. Gerig

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Peptide Interactions ◽

Nuclear Overhauser ◽

Nuclear Overhauser Effects ◽

Dynamics Simulations

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Conformer selection and differential restriction of ligand mobility by a plant lectin. Conformational behaviour of Galbeta1-3GlcNAcbeta1-R, Galbeta1-3GalNAcbeta1-R and Galbeta1-2Galbeta1-R' in the free state and complexed with galactoside-specific mistletoe lectin as revealed by random-walk and conformational-clustering molecular-mechanics calculations, molecular-dynamics simulations and nuclear Overhauser experiments

European Journal of Biochemistry ◽

10.1046/j.1432-1327.1998.2520416.x ◽

1998 ◽

Vol 252 (3) ◽

pp. 416-427 ◽

Cited By ~ 25

Author(s):

Martine Gilleron ◽

Hans-Christian Siebert ◽

Herbert Kaltner ◽

Claus-Wilhelm von der Lieth ◽

Tibor Kozar ◽

...

Keyword(s):

Molecular Dynamics ◽

Random Walk ◽

Molecular Dynamics Simulations ◽

Molecular Mechanics ◽

Plant Lectin ◽

Free State ◽

Mistletoe Lectin ◽

Molecular Mechanics Calculations ◽

Nuclear Overhauser ◽

Dynamics Simulations

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Probing Graphene–Surfactant Interactions in Aqueous Dispersions with Nuclear Overhauser Effect NMR Spectroscopy and Molecular Dynamics Simulations

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b05404 ◽

2017 ◽

Vol 121 (30) ◽

pp. 16637-16643 ◽

Cited By ~ 2

Author(s):

Vaishali Arunachalam ◽

Sukumaran Vasudevan

Keyword(s):

Molecular Dynamics ◽

Nmr Spectroscopy ◽

Molecular Dynamics Simulations ◽

Nuclear Overhauser Effect ◽

Aqueous Dispersions ◽

Overhauser Effect ◽

Surfactant Interactions ◽

Nuclear Overhauser ◽

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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