Atomistic Approaches in Modern Biology: From Quantum Chemistry to Molecular Simulations

ISBN-13: 9783642072406 / Angielski / Miękka / 2010 / 361 str.

Markus Reiher

Opis

This series presents critical reviews of the present position and future trends in modern chemical research. It contains short and concise reports on chemistry, each written by the world renowned experts. This series remains valid and useful after 5 or 10 years. More information as well as the electronic version of the whole content available at: springerlink.com.

Recenzje

"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)

Spis treści

L. Bertini, M. Bruschi, L. De Gioia, P. Fantucci, C. Greco, G. Zampella: Quantum Chemical Investigations of Reaction Paths of Metalloenzymes and Biomimetic Models – The Hydrogenase Example.- S. Sinnecker, F. Neese: Theoretical Bioinorganic Spectroscopy.- C. Herrmann, M. Reiher: First-Principles Approach to Vibrational Spectroscopy of Biomolecules.- J. Thar, W. Reckien, B. Kirchner: Car-Parrinello Molecular Dynamics Simulations and Biological Systems.- H.M. Senn, W. Thiel: QM/MM Methods for Biological Systems.- C. Dellago, P.G. Bolhuis: Transition Path Sampling Simulations of Biological Systems.- M. Dittrich, J. Yu, K. Schulten: PcrA Helicase, a Molecular Motor Studied from the Electronic to the Functional Level

O autorze

Markus Reiher obtained his PhD in Theoretical Chemistry in 1998, working in the group of Juergen Hinze at the University of Bielefeld on relativistic atomic structure theory. He completed his habilitation on transition-metal catalysis and vibrational spectroscopy at the University of Erlangen in the group of Bernd Artur Hess in 2002. During that time he had the opportunity to return to relativistic theories when working with him and Alex Wolf. From 2003 to 2005, Markus Reiher was Privatdozent at the University of Bonn and then moved to the University of Jena as Professor for Physical Chemistry in 2005. Since the beginning of 2006 he has been Professor for Theoretical Chemistry at ETH Zurich. Markus Reiher's research interests in molecular physics and chemistry are broad and diverse.