Student Posters Repository

QM/MM simulations have become a powerful tool to model chemical processes in solution and
biomolecular systems, at a reasonable computational time with the necessary accuracy. It has
been applied in drug design [1], enzyme/protein engineering [2] and complex systems like ionic
liquids[3]. One of the main applications of QM/MM simulations is to investigate the kinetics
of chemical processes. We have used our QM/MM software package [4], LICHEM (Layered
Interacting CHEmical Models), to performed geometry optimizations and minimum-energy path
(MEP) transition state (TS) search using the nudged elastic band (NEB) method and the quadratic
string (QSM) method to study the limiting step dealkylation reaction catalyzed by ALKBH3.