What Types of Catalytic Systems Can Be Studied Using MD Simulations?
MD simulations can be applied to a wide range of catalytic systems, including homogeneous and heterogeneous catalysis, as well as enzyme catalysis. In homogeneous catalysis, the catalyst is in the same phase as the reactants, often in solution, making MD simulations particularly useful for studying solvent effects and molecular interactions. In heterogeneous catalysis, the catalyst is in a different phase, typically solid, and MD simulations can help understand surface phenomena, adsorption, and diffusion processes. Enzyme catalysis involves biological catalysts, and MD simulations can provide insights into enzyme-substrate binding and conformational changes during the reaction.
