Several computational methods are employed for structure prediction, including:
Density Functional Theory (DFT): A quantum mechanical method used to investigate the electronic structure of many-body systems. Molecular Dynamics (MD): A simulation method that uses classical mechanics to model the movement of atoms and molecules over time. Monte Carlo Simulations: A statistical method used to model the probability of different states in a system. Genetic Algorithms: An optimization technique inspired by natural selection that is used to find approximate solutions to complex problems.
