This reference provides a comprehensive overview of computational modelling and simulation for theoretical and practical biomedical research. The book explains basic concepts of computational biology and data modelling for learners and early career researchers. Chapters cover these topics: 1. An introduction to computational tools in biomedical research 2. Computational analysis of biological data 3. Algorithm development for computational modelling and simulation 4. The roles and application of protein modelling in biomedical research 5. Dynamics of biomolecular ligand recognition Key features include a simple, easy-to-understand presentation, detailed explanation of important concepts in computational modeling and simulations and references.