Atomistic Approaches in Modern Biology: From Quantum Chemistry to Molecular Simulations (Topics in Current Chemistry, 268)

"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) This volume of Topics in Current Chemistry presents an overview of atomistic theoreticalmethodsapplied tomolecular biologicalsystems. Itthus repesents abottom-upview of chemistryonbiologyfroma theoreticalperspective. The chaptersarearrangedsuchthatimportantissuesareconsidered startingfrom a quantum mechanical perspective and proceeding to a molecular mechanics andmoleculardynamicsdescriptionofthemotionoftheelementaryparticles involved(i.e., ofelectronsandatomicnucleiandthenofatomsandmolecules), which are responsible for the properties and function of biomolecules. Depending on the length and time scales relevant for a given phenomenon to be investigated, tailored theoretical methods are required to account for these. If one is interested in large scale motions of molecules, a molecul- mechnanics-based descriptionwillbeappropriate. If, however, chemicalre- tions at local active sites within extended supramolecular ensembles such as metalloproteins shall be described, a quantum chemical descriptions of el- trons and atomic nuclei is most appropriate as such a type of modelling does automatically adjust to any given chemical situation. Whiletheemphasisineachchapterisontheapplicabilityandusefulnessof the various theoretical approaches for a given biological system, the authors made an effort to also provide brief introductions to the foundations of these approaches. It is hoped that each introduction helps to understand the origin of the particular method under consideration. For instance, the?rst chapter providesabriefintroductiontodensityfunctionaltheoryandtime-dependent density functionaltheory in the appendix. This volume is organized in a bottom-up spirit and startswith a review by De Gioia et al. on howchemical reactions at the active site of the hydrogenase metalloenzyme can be analyzed with quantum chemical methods, i.e., with those based onthe fundamental laws ofquantum mechanics Quantum Chemical Investigations Of Reaction Paths Of Metalloenzymes And Biomimetic Models-the Hydrogenase Example / L. Bertini [and Others] -- Theoretical Bioorganic Spectroscopy / S. Sinnecker, F. Neese -- First-principles Approach To Vibrational Spectroscopy Of Biomolecules / C. Herrmann, M. Reiher -- Car-parrinello Molecular Dynamics Simulations And Biological Systems / J. Thar, W. Reckien, B. Kirchner -- Qm/mm Methods For Biological Systems / H.m Senn, W. Thiel -- Transition Path Sampling Simulations Of Biological Systems / C. Dellago, P.g. Bolhuis -- Pcra Helicase, A Molecular Motor Studied From The Electronic To The Functional Level / M. Dittrich, J. Yu, K. Schulten. Volume Editor, Markus Reiher ; With Contributions By L. Bertini ... [et Al.]. Includes Bibliographical References And Index. Front Matter....Pages I-XII Quantum Chemical Investigations of Reaction Paths of Metalloenzymes and Biomimetic Models – The Hydrogenase Example....Pages 1-46 Theoretical Bioinorganic Spectroscopy....Pages 47-83 First-Principles Approach to Vibrational Spectroscopy of Biomolecules....Pages 85-132 Car–Parrinello Molecular Dynamics Simulations and Biological Systems....Pages 133-171 QM/MM Methods for Biological Systems....Pages 173-290 Transition Path Sampling Simulations of Biological Systems....Pages 291-317 PcrA Helicase, a Molecular Motor Studied from the Electronic to the Functional Level....Pages 319-347 Back Matter....Pages 349-361 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.