Roles of hydrogen bonding and the hard core of water on hydrophobic hydration

Article Abstract:

A study was conducted to analyze the effects of hydrogen bonding and the hard core of water on hydrophobic hydration using Monte carlo simulation and the test particle technique. Cavities were produced at random locations for each configuration. Experimental results indicated that the free energy of cavity formation in water at a given density can be obtained by the hard-core effect. Findings also showed that the effect of hydrogen bonding correlated with the coordination-number dependence of the average energy of one molecule.

Water, Hydrogen bonding, Hydrogen bonds

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Calculations of pH-dependent binding of proteins to biological membranes

Article Abstract:

A theoretical treatment and computational method for predicting absolute pH dependent membrane binding free energies is described. Calculations of the interaction energy between two VEEKS helices on the membrane suggest that the discrepancy is mainly due to the neglect of protein-protein interactions on the membrane surface.

Science & research, Membrane proteins, Protein binding, Hydrogen-ion concentration, pH

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Solvent reorganization energy and entropy in hydrophobic hydration

Article Abstract:

It has been possible to make estimates of the solvent reorganization energy and entropy for methane in water on the basis of approximate calculations of the correlation functions involved. The main contribution to the entropy of hydrophobic hydration at room-temperature comes from solute-solvent correlations.

Binding energy

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