Annual Reports in Computational Chemistry [Paperback]

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

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 Zhanlsy