Atomistic Approaches in Modern Biology

• Quantum Chemical Investigations of Reaction Paths of Metalloenzymes and Biomimetic Models – The Hydrogenase Example.- Theoretical Bioinorganic Spectroscopy.- First-Principles Approach to Vibrational Spectroscopy of Biomolecules.- Car–Parrinello Molecular Dynamics Simulations and Biological Systems.- QM/MM Methods for Biological Systems.- Transition Path Sampling Simulations of Biological Systems.- PcrA Helicase, a Molecular Motor Studied from the Electronic to the Functional Level.

"From the reviews:" This book is focused on computational molecular modeling and its applications in biology and is particularly worthwhile in two respects. First, the reader will enjoy broad yet detailed coverage of modern theoretical approaches to the structures, electronic properties, and dynamical behaviour of peptides, metalloenzymes, bioinorganic systems, proteins, and nucleic acids. Also included are excellent methods-oriented chapters focused on Qm/MM methods, Car-Parinello molecular dynamics, and classical dynamics of biomolecules near transition states. Second, the writing and editing are of uniformly high quality. Each chapter is a valuable and timely point of entry to the literature of the subfield of computational chemistry that is being covered. Some chapters focus on the authors' own contributions, whereas others are broader and more inclusive in scope, but all are extremely well-written and the authors do a great job of placing their own work in a larger context - something often not achieved in review series. ... Overall, this volume constitutes an outstanding contribution to the Topics in Current Chemistry series. (Robert Q. Topper, Monmouth University, JA076953F, 10.1021/ja076953f)