Annual Reports in Computational Chemistry

Quantum Mechanical Methods 1. An Introduction to the State-of-the-Art in quantum Chemistry. 2. Time-dependent Density Functional Theory in Quantum Chemistry. 3. Computational Thermochemistry: A Brief Overview of Quantum Mechanical Approaches. 4. Bond Breaking in Quantum Chemistry. Molecular Modelling Methods 5. A Review of the TIP4P, TIP4P-Ew, TIP5P, and TIP5P-E Water Models. 6. Molecular Modeling and Atomistic Simulation of Nucleic Acids. 7. Empirical Force Fields for Proteins: Current Status and Future Directions. 8. Non-Equilibrium Approaches to Free Energy Calculations. 9. Calculating Binding Free Energy in Protein-ligand Interaction. Advances in QSAR/QSPR. 10. Computational Prediction of ADMET Properties: Recent Developments and Future Challenges. Applications of Computational Methods 11. Filtering in Drug Discovery. 12. Structure-based Lead Optimization. 13. Targeting the Kinome with Computational Chemistry. Chemical Education 14. Status of Research-based Experiences for First-and Second-Year Undergraduate Students. 15. Crossing the Line: Stochastic Models in the Chemistry Classroom. 16. Simulation of chemical Concepts, Systems and Processes using Symbolic Computation Engines: from Computer-Assisted Problem-Solving Approach to Advanced Tools for Research. Emerging Science 17. The Challenges in Developing Molecular-Simulations of Fluid Properties for Industrial Applications. 18. Computationally Assisted Protein Design.