This contributed volume offers a comprehensive overview of contemporary methods for modeling biological systems. It covers a range of topics, from theoretical models that predict molecular and catalytic properties to specialized techniques for modeling excited states and photoactive proteins. The book also explores modern empirical and data-driven methods for modeling large systems across extensive time scales. The basis set dependence in quantum chemical calculations that provide efficient strategies to enhance result precision is also presented while the application of these cutting-edge methods in pharmaceutical research, computational virology, and antioxidative properties is thoroughly overviewed. This book offers an invaluable resource for graduates, postgraduates and researchers in academia, industry, and laboratories interested in this field.

Pawel Kedzierski received his M.Sc. in Biotechnology and Ph.D. in Theoretical Chemistry from Wrocław University of Science and Technology. He has participated in various scientific projects, focusing on the effects of enzyme mutations and the theoretical modeling of enzymatic reactions. His research interests include the biochemical applications of theoretical chemistry, modeling enzyme properties, interactions and reaction pathways, protein structure prediction, as well as the docking and design of biologically active compounds.

Edyta Dyguda-Kazimierowicz received her M.Sc. in Biotechnology and Ph.D. in Chemical Sciences from Wrocław University of Science and Technology. Her scientific expertise lies in the computational modeling of biomolecular systems, with special emphasis on the nonempirical evaluation of interaction energy. She has participated in scientific projects centered around the modeling of enzyme catalytic and inhibitory activities to advance the computational protocols for enzyme and inhibitor design.