Computational Approaches to Protein Dynamics

Mónika Fuxreiter is head of the Laboratory of Protein Dynamics in the Department of Biochemistry and Molecular Biology at the University of Debrecen. She received her MSc and PhD from the Eötvös Loránd University of Sciences, and was a postdoctoral fellow at the University of Southern California under Arieh Warshel. Dr. Fuxreiter has 20 years of experience working on state-of-the-art approaches for biological systems, including partner recognition mechanisms of IDPs and unique regulatory mechanisms of fuzzy complexes and relationships to context-dependence.

• Introduction. Enzymatic Catalysis: Multiscale QM/MM Calculations. Protein Motions: Flexibility Analysis. Approaches to Intrinsically Disordered Proteins. Large-Scale Dynamics. Ensemble Methods. Index.

"The modeling of biological systems and processes has advanced remarkably in recent years, gradually becoming a legitimate field of research. It has also started to be clear that … structural and kinetic findings emerging from experimental work should be augmented by computer simulations. Some of the progress in the field has been described in the scholarly articles compiled in this book. … the reader should look at the present publication as a report that reflects the current developments in the field, and then make sure when picking a particular approach that this approach actually reproduces ‘reality’."—From the Foreword by Nobel Laureate Ariel Warshel, Distinguished Professor of Chemistry and Biochemistry, University of Southern California"The book is conveniently structured to simplify the preparation of a new graduate course on biomolecular simulations."—Jan Florián, Department of Chemistry and Biochemistry, Loyola University Chicago"… a comprehensive assessment of the methods for modeling protein dynamics and conformational heterogeneity across multiple spatial and time scales. Each contribution attempts to point the way toward connecting dynamics and heterogeneity to molecular function, thus making for a compelling read." —Rohit V. Pappu, Department of Biomedical Engineering, Washington University, St. Louis