What Types of Molecular Modeling Software are Used in Catalysis?
Several types of molecular modeling software are widely used in catalysis research, each serving different purposes:
Quantum Mechanical (QM) Software: These tools, such as Gaussian and VASP, help in understanding the electronic structure and properties of catalysts. Molecular Dynamics (MD) Software: Programs like LAMMPS and GROMACS simulate the behavior of catalysts under various conditions over time. Density Functional Theory (DFT) Software: Packages like Quantum ESPRESSO and ORCA are used to perform electronic structure calculations, which are essential for understanding catalytic mechanisms. Molecular Docking Software: Tools such as AutoDock and GOLD help in studying the interaction between catalysts and substrates.
