Intermediate water structures in solution of alanine dipeptide

Abstract

Intermediate water structures in the solution of alanine dipeptide (Ala2) are investigated. With the ST2 water model, the solute, alanine dipeptide, is hydrated. A spherical interaction energy map is obtained from the minimization of the sum of the solute–water and water–water interaction energies. Hydrophilic hydration consisted of 20 water molecules. 52 water molecules are structured around the hydrophobic methyl groups. In the structural aspects of waters, the hydrogen bond network is considered thoroughly. The six-membered cyclic form is distributed up to 62% statistically.