Annual Reports in Computational Chemistry

ISBN-13: 9780444535528 / Angielski / Miękka / 2010 / 324 str.

Ralph A. Wheeler; David C. Spellmeyer

Opis

Annual Reports in Computational Chemistry is a new periodical providing timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Each volume is organized into (thematic) sections with contributions written by experts. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. Annual Reports in Computational Chemistry is a "must" for researchers and students wishing to stay up-to-date on current developments in computational chemistry.

* Broad coverage of computational chemistry and up-to-date information
* Topics covered include bioinformatics, drug discovery, protein NMR, simulation methodologies, and applications in academic and industrial settings
* Each chapter reviews the most recent literature on a specific topic of interest to computational chemists

Spis treści

Section A 1. Advancements in Molecular Dynamics Simulations of Biomolecules on Graphical Processing Units Dong Xu, Mark J. Williamson, Ross C. Walker 2. Quantum Chemistry on Graphics Processing Units Andreas W. Gotz, Thorsten Wole, Ross C. Walker 3. Computing Free-Energy Profiles using Multidimensional Potentials of Mean Force and Polynomial Quadrature Methods Jonah Z. Vilseck and Orlando Acevedo 4. QM/MM Alchemical Free Energy Simulations: Challenges and Recent Developments Wei Yang, Qiang Cui, Donghong Min, and Hongzhi Li

Section B 5. Deciphering Structural Fingerprints for Metalloproteins with Quantum Chemical Calculations Yan Ling and Yong Zhang 6. Ab initio Electron Propagator Methods:Applications to Fullerenes and Nucleic Acid Fragments Viatcheslav G. Zakrzewski, Olga Dolgounitcheva, Alexander V. Zakjevskii and J. V. Ortiz

Section C 7. Using Density Functional Theory methods for modeling induction and dispersion interactions in ligand-protein complexes Hunter Utkov, Maura Livengood, and Mauricio Cafiero 8. Theoretical Calculations of Acid Dissociation Constants: A Review Article Kristin S. Alongi and George C. Shields 9. Antibiotics Targeting the Ribosome: Structure Based Design and the Nobel Prize Edward C. Sherer

Section D 10. Insights into the role of conformational transitions and metal ion binding in RNA catalysis from molecular simulations Tai-Sung Lee, George M. Giambasu, Darrin M. York 11. Atomistic Modeling of Solid Oxide Fuel Cells C. Heath Turner, Xian Wang, Kah Chun Lau, Wei An, and Brett I. Dunlap

Section E 12. Modelling signalling processes across cellular membranes using a mesoscopic approach George Khelashvili and Daniel Harries 13. Folding of conjugated proteins Dalit Shental-Bechor, Oshrit Arviv, Tzachi Hagai, and Yaakov Levy

Section F 14. Mean-force scoring functions for protein-ligand binding Sheng-You Huang and Xiaoqin Zou