A molecular dynamics study of the conformation of the alanine dipeptide in aqueous solution using a quantum mechanical potential

摘要

Molecuylar dynamics simulations of the aqueous solution of alanine dipeptide have been carried out for seven configuration characteristic of important regions of the Ramachandran plot. A hybrid quantum mechanical-molecular mechanical potential was Used that describes the solute using the AMI Hamiltonian and the solvent using the TIP3P Molel. The importance of differential solute polarization and the preferential stabilization of The extended structures α_L, α_R and β have been identified.