Strength of solvent-exposed salt-bridges

Article Abstract:

The mining minima (MM)/generalized born method is used to compute the energetics of solvent-exposed ion pairs. The calculations suggest that salt-bridges involving phosphotyrosine will almost be twice as strong as those involving monoanionic side chains. They also predict that a potentially helical peptide will be significantly more helical when it contains arginine and phosphotyrosine in an (i,i + 5) relationship. However, the calculations do not bear directly on the relative helicity of a peptide with arginine and tyrosine in an (i, i + 4) relationship.

Analysis, Peptides, Arginine, Solution (Chemistry), Solutions (Chemistry)

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Computational study of KNI-272, a potent inhibitor of HIV-1 protease: on the mechanism of preorganization

Article Abstract:

A study was conducted to analyze KNI-272, a potential inhibitor of HIV-1 protease. Low-energy conformations of the inhibitor was determined using the Mining Minima algorithm. The contribution of the surface area term to variations in the solvation energy of KNI-272 was then analyzed as a function of conformation. Results indicated that KN-272 supports an intrinsic tendency to assume the active conformation found in its complex with HIV-1.

HIV (Viruses), HIV, Proteases, Solvation

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Intramolecular versus intermolecular hydrogen bonding in the adsorption of aromatic alcohols onto an acrylic ester sorbent

Article Abstract:

Research into the competition between weak intramolecular hydrogen bonding and intermolecular hydrogen bonding is presented. The stability of the intramolecular hydrogen bonds in the four aromatic alcohols considered is determined by an interplay of electrostatics, entropy and steric strain.

Hydrogen bonding, Hydrogen bonds

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