Results 241 to 250 of about 40,293 (288)

Dynamical and structural properties of benzene in supercritical water

The Journal of Chemical Physics, 2004
We have employed an anisotropic united atom model of benzene (R. O. Contreras, Ph.D. thesis, Universitat Rovira i Virgili 2002) that reproduces the quadrupolar moment of this molecule through the inclusion of seven point charges. We show that this kind of interaction is required to reproduce the solvation of these molecules in supercritical water.
Carlos, Nieto-Draghi, Josep, Bonet Avalos, Oliver, Contreras, Philippe, Ungerer, Jacqueline, Ridard   +4 more
openaire   +2 more sources

Dynamic and structural properties of glucose oxidase enzyme

European Biophysics Journal, 1998
The catalytic oxidation of beta-D-glucose by the enzyme glucose oxidase involves a redox change of the flavin coenzyme. The structure and the dynamics of the two extreme glucose oxidase forms were studied by using infrared absorption spectroscopy of the amide I'band, tryptophan fluorescence quenching and hydrogen isotopic exchange.
A, Haouz, C, Twist, C, Zentz, P, Tauc, B, Alpert   +4 more
openaire   +2 more sources

Gramicidin A: Structure and dynamic properties

2006
Gramicidin is a naturally occurring pentadecapeptide that forms aggregates capable of transporting monovalent cations through membranes and lipid bilayers. It is synthesized in Bacillus brevis by a complex polymerase system. Its alternating L,D peptide composition is a unique feature of gramicidin.
William L. Duax, Brian M. Burkhart, Vladimir Pletnev   +2 more
openaire   +1 more source

Structure and Dynamic Properties of Colloidal Asphaltene Aggregates

Langmuir, 2012
The abundant literature involving asphaltene often contrasts dynamic measurements of asphaltene solutions, highlighting the presence of small particle sizes between 1 and 3 nm, with static scattering measurements, revealing larger aggregates with a radius of gyration around 7 nm.
Joëlle, Eyssautier, Didier, Frot, Loïc, Barré   +2 more
openaire   +2 more sources

Aggregation dynamics, structure, and mechanical properties of bigels

Soft Matter, 2014
Recently we have introduced bigels, inter-penetrating gels made of two different colloidal species. Even if particles with simple short-range isotropic potential are employed, the selective interactions enable the tunability of the self-assembly, leading to the formation of complex structures.
Di Michele, Lorenzo, Varrato, Francesco, Fiocco, Davide, Sastry, Srikanth, Eiser, Erika, Foffi, Giuseppe   +5 more
openaire   +3 more sources

On the Structural and Dynamical Properties of DOPC Reverse Micelles

Langmuir, 2016
The structure and dynamics of phospholipid reverse micelles are studied by molecular dynamics. We report all-atom unconstrained simulations of 1,2-dioleoyl-sn-phosphatidylcholine (DOPC) reverse micelles in benzene of increasing sizes, with water-to-surfactant number ratios ranging from W0 = 1 to 16.
Abel, Stéphane, Galamba, Nuno, Karakas, Esra, Marchi, Massimo, Thompson, Ward H., Laage, Damien   +5 more
openaire   +2 more sources

Stability properties of contact structure dynamical systems

2009 European Control Conference (ECC), 2009
The contact structure formalism allows to model the dynamic behaviour of thermodynamic systems by means of the differential geometry. In this paper we relate the stability properties of the system to the elements of the contact structure formalism. We consider Lyapunov's first theorem to emphasize a stability criterion for the equilibrium points in ...
Favache, Audrey, dos Santos Martins, Valérie, Dochain, Denis, Maschke, Bernhard   +3 more
openaire   +2 more sources

Structural and dynamical properties of methane clathrate hydrates

Journal of Computational Chemistry, 2003
AbstractEquilibrium molecular dynamics (MD) simulations have been performed in both the NVT and NPT ensembles to study the structural and dynamical properties of fully occupied methane clathrate hydrates at 50, 125, and 200 K. Five atomistic potential models were used for water, ranging from fully flexible to rigid polarizable and nonpolarizable.
Niall J. English, J. M. D. MacElroy
openaire   +3 more sources

Study of structural and dynamic properties of liquid phenyltrimethoxysilane

Physical Chemistry Chemical Physics, 2011
Herein, we present a combined experimental and computational study of liquid phenyltrimethoxysilane. A femtosecond time-resolved optical Kerr effect experiment has been performed to study the rotational diffusion of the molecule. A new all-atoms molecular model of the compound, based on the OPLS force field, has been developed to reproduce the ...
Khadga, Karki, Arnulf, Materny, Danilo, Roccatano   +2 more
openaire   +2 more sources

Structural Properties and Torsional Dynamics of Peroxides and Persulfides

2009
For the study of molecules containing O—O and S—S bonds, an analysis on the effect of level of theory and basis sets on electronic properties and geometrical parameters for H2O2 and H2S2 was done. Substitutions of one or both hydrogens in these molecules either by halogen atoms or alkyl groups were investigated for properties like geometries, dipole ...
MACIEL, GLAUCIETE SARMENTO, BITENCOURT, ANA CARLA, RAGNI, MIRCO, GROSSI, Gaia, AQUILANTI, Vincenzo   +4 more
openaire   +2 more sources