Intermolecular potentials of mean force of amino acid side chain interactions in aqueous medium

Article Abstract:

A study of the potentials of mean force of hydrogen-bonded amino acid side chains in water is reported. Hydrogen-bonding (HB) partners are classified according to the hybridization state of their donor and acceptor atoms, as well as the net charge of the interacting pairs which leads to a total of 42 classes of representative HB interactions.

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Liquid-structure forces and electrostatic modulation of biomolecular interactions in solution

Article Abstract:

A model of electrostatic and liquid-structure forces for dynamics simulations of biomolecules is presented. This model reproduces the contact and solvent-separated minima and the desolvation barriers of intermolecular potentials of mean force of amino acid dimers, which are observed in atomistic dynamics simulations.

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A preference for edgewise interactions between aromatic rings and carboxylate anions: The biological relevance of anion-quadrupole interactions

Article Abstract:

The pairwise interaction of aromatic amino acids with anionic amino acids which were explored by using small molecule mimics is presented.

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