Molecular Dynamics Studies of the Properties of Water around Simple Organic Solutes

Elaine C. Meng; Peter A. Kollman

doi:10.1021/jp9536209

Molecular Dynamics Studies of the Properties of Water around Simple Organic Solutes

The Journal of Physical Chemistry ◽

10.1021/jp9536209 ◽

1996 ◽

Vol 100 (27) ◽

pp. 11460-11470 ◽

Cited By ~ 109

Author(s):

Elaine C. Meng ◽

Peter A. Kollman

Keyword(s):

Molecular Dynamics ◽

Organic Solutes

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Coupled molecular dynamics/semiempirical simulation of organic solutes in polar liquids. I. Naphthalene in acetonitrile

The Journal of Chemical Physics ◽

10.1063/1.1351875 ◽

2001 ◽

Vol 114 (15) ◽

pp. 6824-6833 ◽

Cited By ~ 13

Author(s):

F. Cichos ◽

R. Brown ◽

Ph. A. Bopp

Keyword(s):

Molecular Dynamics ◽

Organic Solutes ◽

Polar Liquids

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Sampling of Organic Solutes in Aqueous and Heterogeneous Environments Using Oscillating Excess Chemical Potentials in Grand Canonical-like Monte Carlo-Molecular Dynamics Simulations

Journal of Chemical Theory and Computation ◽

10.1021/ct500201y ◽

2014 ◽

Vol 10 (6) ◽

pp. 2281-2290 ◽

Cited By ~ 38

Author(s):

Sirish Kaushik Lakkaraju ◽

E. Prabhu Raman ◽

Wenbo Yu ◽

Alexander D. MacKerell

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Molecular Dynamics Simulations ◽

Heterogeneous Environments ◽

Organic Solutes ◽

Chemical Potentials ◽

Dynamics Simulations ◽

Grand Canonical

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Coupled molecular dynamics/semiempirical simulation of organic solutes in polar liquids. II. Coumarin 153 in methanol and acetonitrile

The Journal of Chemical Physics ◽

10.1063/1.1351876 ◽

2001 ◽

Vol 114 (15) ◽

pp. 6834-6842 ◽

Cited By ~ 31

Author(s):

F. Cichos ◽

R. Brown ◽

Ph. A. Bopp

Keyword(s):

Molecular Dynamics ◽

Organic Solutes ◽

Polar Liquids ◽

Coumarin 153

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Molecular dynamics computer simulation of the hydration of two simple organic solutes

Molecular Physics ◽

10.1080/00268978400103141 ◽

1984 ◽

Vol 53 (6) ◽

pp. 1517-1526 ◽

Cited By ~ 10

Author(s):

Klaas Remerie ◽

Wilfred F. Van Gunsteren ◽

Johan P.M. Postma ◽

Herman J.C. Berendsen ◽

Jan B.F.N. Engberts

Keyword(s):

Molecular Dynamics ◽

Computer Simulation ◽

Organic Solutes

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Comparison of the water perturbations induced by two small organic solutes: ab initio calculations and molecular dynamics simulation

Journal of the Chemical Society Faraday Transactions ◽

10.1039/ft9959103803 ◽

1995 ◽

Vol 91 (21) ◽

pp. 3803 ◽

Cited By ~ 36

Author(s):

Rosima Noto ◽

Vincenzo Martorana ◽

Antonio Emanuele ◽

Sandro L. Fornili

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio Calculations ◽

Ab Initio ◽

Dynamics Simulation ◽

Organic Solutes

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Nonequilibrium Molecular Dynamics

10.1017/9781139017848 ◽

2017 ◽

Cited By ~ 25

Author(s):

Billy D. Todd ◽

Peter J. Daivis

Keyword(s):

Molecular Dynamics ◽

Nonequilibrium Molecular Dynamics

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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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A molecular dynamics study of depolarized interaction induced light scattering in room temperature argon

Molecular Physics ◽

10.1080/00268979709482081 ◽

1997 ◽

Vol 92 (1) ◽

pp. 127-134 ◽

Cited By ~ 4

Author(s):

VICTOR TEBOUL

Keyword(s):

Molecular Dynamics ◽

Light Scattering ◽

Room Temperature

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Molecular dynamics of cyclohexane guest molecules in the cyclohexane/thiourea inclusion compound: an incoherent quasielastic neutron scattering investigation

Molecular Physics ◽

10.1080/00268979809482241 ◽

1998 ◽

Vol 93 (4) ◽

pp. 545-554 ◽

Cited By ~ 10

Author(s):

MATTHEW JONES ◽

FRANCOIS GUILLAUME ◽

KENNETH HARRIS ◽

ABIL ALIEV ◽

PASCALE GIRARD ◽

...

Keyword(s):

Molecular Dynamics ◽

Neutron Scattering ◽

Inclusion Compound ◽

Guest Molecules ◽

Quasielastic Neutron ◽

Quasielastic Neutron Scattering

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