Oil/water partitioning has a different thermodynamic signature when the oil solvent chains are aligned than when they are amorphous

Article Abstract:

A property of the oil phase, namely, the degree of alkyl chain alignment, can be regulated to completely change the thermodynamics. Reversed-phase liquid chromatography experiments were conducted to measure the temperature-dependent partition coefficients of the 20 natural amino acids as a function of the surface bonding density of the alkyl chains, which controls the degree of alkyl chain alignment. Results show that the thermodynamics of partitioning amino acids into grafted aligned-chain oil is very different than into bulk-phase oils. For one, thermodynamics is enthalpy-driven at room temperature and the bonding density of the stationary-phase chains determines the heat capacity of transfer.

Amino acids, Phase rule and equilibrium, Phase equilibrium, Amino acid structure-activity relationships

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RNA folding transitions and cooperativity

Article Abstract:

The conformational energy landscapes and the statistical thermodynamics of ribo-nucleic acid (RNA) secondary structure folding is explored by employing a new theoretical model, which is physical, treats the conformational entropies and excludes volume explicitly. The results suggest that the RNA folding can be complex and sequence-dependent and large changes in the shapes of the landscapes could be caused due to small changes.

RNA, Thermal properties, Chemistry, Physical and theoretical, Physical chemistry, Mechanical properties

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Comparison of charge models for fixed-charge force fields: Small-molecule hydration free energies in explicit solvent

Article Abstract:

Hydration free energies are computed for small, neutral molecules in two different explicit water models (TIP3P and TIP4P-Ew) in order to investigate the effect of charge model on agreement with experiment. The results have shown that the discrepancy with experimental hydration free energies has grown substantially with the polarity of the compound, as has its variation across theory levels.

Solvents, Binding energy, Atomic properties, Hydration (Chemistry), Report

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