The Experts below are selected from a list of 285951 Experts worldwide ranked by ideXlab platform
Max L. Berkowitz - One of the best experts on this subject based on the ideXlab platform.
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Molecular Dynamics Simulation of dipalmitoylphosphatidylserine bilayer with na counterions
Biophysical Journal, 2002Co-Authors: Sagar A. Pandit, Max L. BerkowitzAbstract:We performed a Molecular Dynamics Simulation of dipalmitoylphosphatidylserine (DPPS) bilayer with Na+ counterions. We found that hydrogen bonding between the NH group and the phosphate group leads to a reduction in the area per headgroup when compared to the area in dipalmitoylphosphatidylcholine bilayer. The Na+ ions bind to the oxygen in the carboxyl group of serine, thus giving rise to a dipolar bilayer similar to dipalmitoylphosphatidylethanolamine bilayer. The results of the Simulation show that counterions play a crucial role in determining the structural and electrostatic properties of DPPS bilayer.
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Molecular Dynamics Simulation of dipalmitoylphosphatidylserine bilayer with Na+ counterions.
Biophysical Journal, 2002Co-Authors: Sagar A. Pandit, Max L. BerkowitzAbstract:We performed a Molecular Dynamics Simulation of dipalmitoylphosphatidylserine (DPPS) bilayer with Na+ counterions. We found that hydrogen bonding between the NH group and the phosphate group leads to a reduction in the area per headgroup when compared to the area in dipalmitoylphosphatidylcholine bilayer. The Na+ ions bind to the oxygen in the carboxyl group of serine, thus giving rise to a dipolar bilayer similar to dipalmitoylphosphatidylethanolamine bilayer. The results of the Simulation show that counterions play a crucial role in determining the structural and electrostatic properties of DPPS bilayer.
Sagar A. Pandit - One of the best experts on this subject based on the ideXlab platform.
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Molecular Dynamics Simulation of dipalmitoylphosphatidylserine bilayer with na counterions
Biophysical Journal, 2002Co-Authors: Sagar A. Pandit, Max L. BerkowitzAbstract:We performed a Molecular Dynamics Simulation of dipalmitoylphosphatidylserine (DPPS) bilayer with Na+ counterions. We found that hydrogen bonding between the NH group and the phosphate group leads to a reduction in the area per headgroup when compared to the area in dipalmitoylphosphatidylcholine bilayer. The Na+ ions bind to the oxygen in the carboxyl group of serine, thus giving rise to a dipolar bilayer similar to dipalmitoylphosphatidylethanolamine bilayer. The results of the Simulation show that counterions play a crucial role in determining the structural and electrostatic properties of DPPS bilayer.
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Molecular Dynamics Simulation of dipalmitoylphosphatidylserine bilayer with Na+ counterions.
Biophysical Journal, 2002Co-Authors: Sagar A. Pandit, Max L. BerkowitzAbstract:We performed a Molecular Dynamics Simulation of dipalmitoylphosphatidylserine (DPPS) bilayer with Na+ counterions. We found that hydrogen bonding between the NH group and the phosphate group leads to a reduction in the area per headgroup when compared to the area in dipalmitoylphosphatidylcholine bilayer. The Na+ ions bind to the oxygen in the carboxyl group of serine, thus giving rise to a dipolar bilayer similar to dipalmitoylphosphatidylethanolamine bilayer. The results of the Simulation show that counterions play a crucial role in determining the structural and electrostatic properties of DPPS bilayer.
Bin Li - One of the best experts on this subject based on the ideXlab platform.
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Molecular Dynamics Simulation of albite twinning and pericline twinning in low albite
Modelling and Simulation in Materials Science and Engineering, 2013Co-Authors: Bin Li, Kevin M KnowlesAbstract:Two twinning laws, the albite law and the pericline law, are the predominant growth twinning modes in triclinic plagioclase feldspars such as low albite, NaAlSi3O8, in which the aluminum and silicon atoms are in an ordered arrangement on the tetrahedral sites of the aluminosilicate framework. In the terminology used formally to describe deformation twinning in a triclinic lattice, these twin laws can be described as Type I and Type II twin laws, respectively, with the pericline twin law being conjugate to the albite twin law. In this study, twin boundaries have been constructed for low albite according to these two twinning laws and studied by Molecular Dynamics Simulation. The results show that suitably constructed twin boundary models are quite stable for both albite twinning and pericline twinning during Molecular Dynamics Simulation. The calculated twin boundary energy of an albite twin is significantly lower than that of a pericline twin, in accord with the experimental observation that albite twinning is the more commonly observed mode seen in plagioclase feldspars. The results of the Molecular Dynamics Simulations also agree with conclusions from the prior work of Starkey that glide twinning in low albite is not favoured energetically.
Richard H. Boyd - One of the best experts on this subject based on the ideXlab platform.
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A Molecular Dynamics Simulation of polyethylene
The Journal of Chemical Physics, 1993Co-Authors: P. V. Krishna Pant, Jie Han, Grant D. Smith, Richard H. BoydAbstract:There is recent evidence that united atom CH2 Lennard‐Jones nonbonded potentials commonly used for Molecular Dynamics Simulations for liquid polymers such as polyethylene are inadequate in some important respects. In the present work a united atom potential incorporating an offset of its center from the carbon atoms (the ‘‘anisotropic united atom’’ potential form suggested by Toxvaerd) is calibrated for polyethylene. Equation of state (P,V,T) and heat of vaporization representation are used as the criteria for accomplishing this. It is found that good agreement between experiment and Molecular Dynamics Simulation for these quantities can be achieved. Some aspects of the atomistic details of packing are discussed and the onset of vitrification in V–T curves is examined.
Alex C. Hannon - One of the best experts on this subject based on the ideXlab platform.
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Molecular Dynamics Simulation and neutron diffraction study of alkali silicate glasses
1997Co-Authors: B. Vessal, Adrian C. Wright, Alex C. HannonAbstract:Results have been presented for the Molecular Dynamics Simulation of three alkali silicate glasses undertaken at the same exact composition as those studied by neutron diffraction. These Simulations have been tested by rigorous comparison with the experimental data. The results demonstrate the powerful role that Molecular Dynamics can play in interpreting diffraction data for multicomponent glasses.
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Alkali silicate glasses: interpreting neutron diffraction results using the Molecular Dynamics Simulation technique
Journal of Non-crystalline Solids, 1996Co-Authors: B. Vessal, Adrian C. Wright, Alex C. HannonAbstract:Results are presented for the Molecular Dynamics Simulation of three alkali silicate glasses previously studied by neutron diffraction. These Simulations have been tested by rigorous comparison with the experimental data. The results demonstrate the powerful role that Molecular Dynamics can play in interpreting diffraction data for multicomponent glasses.