Author/Authors :
McNamara، نويسنده , , Jonathan P. and Muslim، نويسنده , , Abdul-Mueed and Abdel-Aal، نويسنده , , Hoda and Wang، نويسنده , , Hong and Mohr، نويسنده , , Matthias and Hillier، نويسنده , , Ian H. and Bryce، نويسنده , , Richard A.، نويسنده ,
Abstract :
Computational characterization of flexible and polar carbohydrates poses a challenge to current methodologies. We explore a reparametrized semi-empirical quantum mechanical approach within the framework of the PM3 model. Based on fitting to 1,2-ethanediol structures and energies, the modified PM3 Hamiltonian, denoted PM3CARB-1, exhibits improved performance in a number of respects. In particular, 1C4 ring conformers of glucopyranose are now correctly predicted to be higher in energy than 4C1 structures. Hybrid quantum mechanical/molecular mechanical molecular dynamics simulations of a model disaccharide, using this PM3CARB-1 model, do not exhibit transitions from 4C1 to 1C4 structures.
