Conformational analysis of dimethyl phosphate in aqueous solution: a density functional theory-based molecular dynamics study

The conformational flexibility of the phosphodimethyl ester in aqueous solu tion at room temperature is explored using density functional theory-based molecular dynamics calculations. The system comprises protonated dimethyl p hosphate and 32 water molecules. In spite of the very short time scale inve stigated (2.2 ps), the simulation provides evidence that solvent reorganiza tion plays an important role in the transition between gauche, gauche and g auche, trans equilibrium conformations. (C) 1999 Elsevier Science B.V. All rights reserved.