Self-diffusion and association of Li+, Cs+, and H2O in oriented DNA fibers. An NMR and MD simulation study

Article Abstract:

Research was conducted to examine the diffusional mobility of water, Cs and Li counterions in oriented DNA fibers using NMR self-diffusion calculations as a function of varying water content and salt concentration. A detailed study of the hydration structure and the counterion coordination was carried out based on the molecular dynamics simulation trajectories. Simulation and experimental results are in agreement that Li ion diffusion is considerably slower than the Cs ion diffusion.

Usage, DNA, Water, Cesium, Molecular dynamics, Computer simulation, Diffusion, Diffusion (Physics), Lithium, Lithium (Metal)

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Computer Simulation Study of tert-Butyl Alcohol.I. Structure in the Pure Liquid

Article Abstract:

MD simulations of neat liquid tert-butyl alcohol (TBA) are done with two different potential models constructed for TBA: a simple rigid three-site model and a fully flexible all-atom 15-site model. The 15-site model is found to be superior, providing reasonable agreement with experimentally derived data, while the three-site model is only able to reproduce qualitatively the competitive hydrophobic and hydrophilic aspects of the intermolecular interactions.

Chemistry, Physical and theoretical, Physical chemistry, Chemical reactions

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Computer Simulation Study of tert-Butly Alcohol. 2.Structure in Aqueous solution

Article Abstract:

MD simulations of tert-butyl alcohol(TBA) dissolved in water are carried out. The hydration structure of both simple rigid three-site model and the flexible all-atom 15-site model of TBA is seen to be different from that of methanol, so the steric bulk of a tert-butyl group can have large, though indirect, effect on hydrogen bonding is indicated.

Aqueous solution reactions

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