Over the past 40 years the field of molecular simulations has evolved from picoseconds studies of isolated macromolecules in vacuum to studies of complex, chemically heterogeneous biological systems consisting of millions of atoms, with the simulation time scales spanning up to milliseconds. In MODELING OF BIOMOLECULES AND PROTEIN BASED MATERIALS expert researchers illustrate many of the methods commonly used in molecular modeling of biological systems, including methods for electronic structure calculations, classical molecular dynamics simulations and coarse-grained techniques. A selection of advanced techniques and recent methodological developments, which rarely find coverage in traditional textbooks, is also introduced. MODELING OF BIOMOLECULES AND PROTEIN BASED MATERIALS, chapters include general introductions to well-established computational methodologies, applications to real-world biological systems, as well as practical tips and general protocols on carrying out biomolecular simulations. Special emphasis is placed on simulations of proteins, lipids, nucleic acids, and carbohydrates. Authoritative and practical, this book seeks to aid students in further simulation studies of biological systems.
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