Thermodynamics of protein hydration computed by molecular dynamics and normal modes

Article Abstract:

Molecular dynamics (MD) simulation and normal-mode analysis (NMA) are used to study the thermodynamic properties of bovine pancreatic trypsin inhibitor (BPTI) hydrated by up to 1600 water molecules. Results indicate that the coefficient of thermal conductivity may well be 50% or so larger than that computed with normal modes.

Analysis, Observations, Molecular dynamics, Thermal properties, Thermodynamics, Atomic properties, Trypsin inhibitors

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[super 18]O/[super 16]O isotope effect on miscibility of isobutyric acid with water

Article Abstract:

The miscibility of isobutyric acid with water and the effect of the isotope substitution of oxygen ([super 16]/[super 18]) over a broad concentration range are described. The origin of the miscibility isotope effect is discussed in terms of the condensed-phase isotope effect theory.

Oxygen, Water, Oxygen isotopes, Solubility, Chemical properties

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