Dan T. Major
[3] These include the development of simulation methods, a study of enzyme reactions and protein dynamics, understanding natural product synthesis, development of protein-ligand docking programs, in silico design of Li-ion batteries, and fuel cell modeling.He develops classical and quantum simulation methods, and in particular tools for studying enzyme catalysis.The simulation tools are typically used in conjunction with hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) methods and have been applied to a wide range of enzymes.Enzymatic systems studied in his research group include proton and hydride transfer reactions[5][7] and terpene synthases.[8][9][10][11] Additionally, Prof. Major has carried out numerous studies on physical and electrochemical properties of magnesium and lithium-ion batteries[12] and fuel cells[13] using modern quantum chemistry tools.