application of molecular modeling methods (force field and quantum chemical methods) to study organic, pharmaceutical chemistry or biochemistry relevant topics
applications of high-level ab initio (HF, MPn, CC) and density functional theory (DFT) methods
molecular mechanics (MM), molecular dynamics (MD)
combined quantum mechanics and molecular mechanics (QM/MM) methods, QM/MM ab initio MD or metadynamics (MTD)
docking studies of the small molecules as enzyme inhibors
