Binding Geometry of Inclusion Complex as a Determinant Factor for Aqueous Solubility of the Flavonoid/β-Cyclodextrin Complexes Based on Molecular Dynamics Simulations

Aqueous Solubility ◽

Cyclodextrin Complexes ◽

Dynamics Simulations ◽

Determinant Factor

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 Modelling ◽

High Field ◽

Nmr Techniques ◽

Solvation of diclofenac in water from atomistic molecular dynamics simulations – interplay between solute–solute and solute–solvent interactions

Physical Chemistry Chemical Physics ◽

10.1039/c7cp08468d ◽

2018 ◽

Vol 20 (13) ◽

pp. 8629-8639 ◽

Cited By ~ 6

Author(s):

Mariana Kozlowska ◽

Pawel Rodziewicz ◽

Tillmann Utesch ◽

Maria Andrea Mroginski ◽

Anna Kaczmarek-Kedziera

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bonds ◽

Aqueous Solubility ◽

Solvent Interactions ◽

Π Interactions ◽

Self Association ◽

Self-association of diclofenac in water via π–π interactions and C–H⋯π hydrogen bonds as a reason for its low aqueous solubility.

Using molecular dynamics simulations to predict the effect of temperature on aqueous solubility for aromatic compounds

Fluid Phase Equilibria ◽

10.1016/j.fluid.2018.05.013 ◽

2018 ◽

Vol 472 ◽

pp. 85-93 ◽

Cited By ~ 2

Author(s):

Raimundo Gillet ◽

Angélica Fierro ◽

Loreto M. Valenzuela ◽

José R. Pérez-Correa

Keyword(s):

Molecular Dynamics ◽

Aromatic Compounds ◽

Aqueous Solubility ◽

Effect Of Temperature ◽

Structural characterization of N-methylcarbamate: β-Cyclodextrin complexes by experimental methods and molecular dynamics simulations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.11.004 ◽

2013 ◽

Vol 103 ◽

pp. 319-324 ◽

Cited By ~ 8

Author(s):

Natalia L. Pacioni ◽

Adriana B. Pierini ◽

Alicia V. Veglia

Keyword(s):

Molecular Dynamics ◽

Structural Characterization ◽

Experimental Methods ◽

Cyclodextrin Complexes ◽

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 ◽

Ab Initio Molecular Dynamics ◽

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 ◽

Liquid Crystalline ◽

Tracer Diffusion ◽

Crystalline Phases ◽

Liquid Crystalline Phases ◽

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 ◽

Crystal Phases ◽

Dynamics Simulations ◽

Liquid Crystal Phases

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 ◽

Nonequilibrium Molecular Dynamics ◽

Potential Models ◽

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 ◽

Dynamics Simulations ◽

Liquid Alkanes

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 ◽

Retrograde Condensation ◽