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Klappentext 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 * The topics covered include quantum chemistry! molecular mechanics! force fields! chemical education! and applications in academic and industrial settings * Each chapter reviews the most recent literature on a specific topic of interest to computational chemists Zusammenfassung Provides critical reviews of important topics in computational chemistry as applied to all chemical disciplines. This title covers topics that include quantum chemistry! molecular mechanics! force fields! chemical education! and applications in academic and industrial settings. Inhaltsverzeichnis 1. Quantum Mechanical Methods (T.D. Crawford). 1. An Introduction to the State-of-the-Art in Quantum Chemistry (F. Jensen). 2. Time-Dependent Density Functional Theory in Quantum Chemistry (F. Furche! K. Burke). 3. Computational Thermochemistry: A Brief Overview of Quantum Mechanical Approaches (J.M.L. Martin).; 4. Bond Breaking in Quantum Chemistry (C.D. Sherrill).; 2. Molecular Modelling Methods (C. Simmerling). 5. A Review of the TIP4P! TIP4P-Ew! TIP5P! and TIP5P-E Water Models (T.J. Dick! J.D. Madura). 6. Molecular Modeling and Atomistic Simulation of Nucleic Acids (T.E. Cheatham! III).; 7. Empirical Force Fields for Proteins: Current Status and Future Directions (A.D. MacKerell! Jr.). 8. Non-Equilibrium Approaches to Free Energy Calculations (A.E. Roitberg).; 9. Calculating Binding Free Energy in Protein-ligand Interaction (K. Raha! K.M. Merz! Jr.). 3. Advances in QSAR/QSPR (Y. Martin). 10. Computational Prediction of ADMET Properties: Recent Developments and Future Challenges (D.E. Clark).; 4. Applications of Computational Methods (H. Carlson). 11. Filtering in Drug Discovery (C.A. Lipinski).; 12. Structure-Based Lead Optimization (D. Joseph-McCarthy).; 13. Targeting the Kinome with Computational Chemistry (M.L. Lamb).; 5. Chemical Education (T. Zielinski). 14. Status of Research-based Experiences for First-and Second-Year Undergraduate Students (J.D. Evanseck! S.M. Firestine).; 15. Crossing the Line: Stochastic Models in the Chemistry Classroom (M.M. Francl).; 16. Simulation of chemical Concepts! Systems and Processes using Symbolic Computation Engines: from Computer-Assisted Problem-Solving Approach to Advanced Tools for Research (J. Rittenhouse! M. Scarlete).; 6. Emerging Science (R. Wheeler). 17. The Challenges in Developing Molecular-Simulations of Fluid Properties for Industrial Applications (R.D. Mountain! A.C. Chaka).; 18. Computationally Assisted Protein Design (S. Park! J.G. Saven). ...
