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Interaction between aromatic residues. Molecular dynamics and ab initio exploration of the potential energy surface of the tryptophan-histidine pair

Article Abstract:

Issues concerning the use of empirical force fields for minimum searching in the tryptophan-histidine intermolecular energy surface are discussed. The largest stabilization energy was identified for a T-shaped complex stabilized by a NH...N hydrogen bond.

Aromatic compounds

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Determination of the potential of mean force of aromatic amino acid complexes in various solvents using molecular dynamics simulations: the case of the tryptophan-histidine pair

Article Abstract:

The structural properties in solution of the tryptophan-histidine (TRP-HIS) is calculated and the potential of mean force as a function of the centroid distance and of angle between the normal to two aromatic rings for the TRP-HIS pair in vacuo and in various solvents are described. The result is consistent with experimental observations relative to quite large incidence of packing for amino-aromatic interactions of residues exposed to the solvent.

Biophysics, Tryptophan, Amino acids, Histidine

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Solvation dynamics of Li(super +) and Cl(super -) ions in liquid methanol

Article Abstract:

A study is carried out on the Car-Parrinello molecular dynamics simulations that are performed on Li(super +) and Cl(super -) in fully deuterated liquid methanol. The findings show that the lithium cation has a stable tetrahedral coordination, whereas the chloride anion presents an average coordination number of 3.56.

Italy, All Other Basic Organic Chemical Manufacturing, Methanol, Analysis, Solvation, Metal ions, Properties, Chemical properties

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