Annual Reports in Computational Chemistry

Annual Reports in Computational Chemistry is an important chemical discipline. 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 topic of computational chemists. Annual Reports in Computational Chemistry is a "must" for researchers and students.

* 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 interest in computational chemists

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 JV 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

1. Modeling signalling processes across cellular membranes using a mesoscopic approach





George Khelashvili and Daniel Harries









2. Folding of conjugated proteins

Dalit Shental-Bechor, Oshrit Arviv, Tzachi Hagai, and Yaakov Levy

Section F

1. Mean-force scoring functions for protein-ligand binding

Sheng-You Huang and Xiaoqin Zou