Dynamics of ganglioside headgroup in lipid environment: molecular dynamics simulations of GM1 embedded in dodecylphosphocholine micelle

Article Abstract:

The study on the effect of lipid environment on the orientation and conformation of GM1 ganglioside using molecular dynamics (MD) simulation technique in an attempt to understand the structural basis of crypticity is presented. It was found that the effect of lipid environment is the least on the oligosaccharide linked to the ceramide with hexadecyl tails and hence, the headgroup confrontation is essentially the same as that of the free headgroup.

Oligosaccharides, Chemical properties

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Molecular dynamics simulations of electron-alkali cation pairs in bulk water

Article Abstract:

The structural and dynamic properties of an excess electron interacting with an alkali cation in bulk water were investigated by means of a mixed quantum-classical molecular dynamics simulation technique. The free energy calculations show that a contact electron-cation pair can be observed.

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Salt crystalline from an evaporating aqueous solution by molecular dynamics simulations

Article Abstract:

Some results from molecular dynamics simulations of evaporating aqueous NaCl solutions with realistic interactions potentials are presented. The simulations provide unique information about the mechanism and dynamics of nucleation and crystal growth from an evaporating solution.

Chemistry, Physical and theoretical, Physical chemistry, Nucleation, Nucleation (Chemistry), Aqueous solution reactions

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