Towards a density functional treatment of chemical reactions in complex media.
We discuss two techniques involving density functional theory (i.e., ab initio molecular dynamics simulations and frozen density functional theory) which show promise for applications directed towards understanding reactions in complex media. Preliminary results for the simulation of the conformational dynamics of an isolated analogue of alanine dipeptide and for the interaction between F- and H2O are included. These results represent the first steps towards a combined theoretical approach of reactions in complex media.
Berard
D R
DR
Centre de Recherche en Calcul Appliqué, Montréal, Québec, Canada.
Wei
D
D
Salahub
D R
DR
D003198:Computer Simulation; D004151:Dipeptides / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D011487:Protein Conformation; D013816:Thermodynamics
D004151:Dipeptides; C002956:alanylalanine