Tests of an approximate scaling principle for dynamics of classical fluids

Article Abstract:

Molecular dynamics computer simulations is used to test an approximate scaling principle that conjectures that two equilibrium atomic liquids have very similar dynamical properties if they have the same density and similar static pair correlation functions when the length scales of the two liquids are adjusted appropriately. The results indicate that certain dynamical properties are insensitive to large changes in the interatomic potential that leave the pair correlation function largely unchanged.

California

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Comparison of atomic-level and coarse-grained models for liquid hydrocarbons from molecular dynamics configurational entropy estimates

Article Abstract:

The properties of liquid hydrocarbons were investigated using models at two different resolution scales, namely, atomic-level (AL) and coarse-grained (CG) models. For the set of hydrocarbons considered, the sampling of internal motion is reached on a time period of tens of nanoseconds for both AL and CG models.

Hydrocarbons, Chemical properties

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Molecular dynamics simulations of p53 DNA-binding domain

Article Abstract:

Various molecular dynamics simulations are conducted to study the structural and dynamic properties of p53 DNA-binding domain in DNA-bound, as well as DNA-free states.

Nucleotide sequence, Base sequence, DNA binding proteins, Mechanical properties

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