Computational chemistry Medical AI & Bioinformatics
noun phrase
Definition: A branch of chemistry that uses computer simulation, numerical methods, and theoretical models to solve chemical problems and study molecular systems [Britannica].
Example in context: “Molecular dynamics (MD) simulations are a key computational chemistry technique that provide dynamic insight into the underlying atomic-level processes in the system under study.” [Prašnikar et al. 2024]
Related terms: molecular modeling, theoretical chemistry (overlapping), quantum chemistry computation