Volume 4. Annual Reports in Computational Chemistry

Section 1: Bioinformatics (Section Editor: Wei Wang) 1. Structural Perspectives on Protein Evolution Eric Franzosa and Yu Xia 1. Introduction 2. Determinants of Evolutionary Rate 3. Theoretical Advances 4. Empirical Results: Single Proteins 5. Empirical Results: Higher Order Properties 6. Summation Acknowledgements References 2. Predicting Selectivity and Druggability in Drug Discovery Alan C. Cheng 1. Introduction 2. Selectivity 3. Druggability 4. Conclusion References Section 2: Biological Modeling (Section Editor: Nathan Barker) 3. Machine Learning for Protein Structure and Function Prediction Robert Ezra Langlois and Hui Lu 1. Introduction 2. Machine Learning Problem Formulations 3. Applications in Protein Structure and Function Modeling 4. Discussion and Future Outlook Acknowledgements References 4. Modeling Protein-Protein and Protein-Nucleic Acid Interactions: Structure, Thermodynamics, and Kinetics Huan-Xiang Zhou, Sanbo Qin and Harianto Tjong 1. Introduction 2. Building Structural Models 3. Prediction of Binding Affinities 4. Prediction of Binding Rates 5. Dynamics within Native Complexes and During Complex Formation 6. Summary Points References 5. Analysing Protein NMR pH-titration Curves Jens Erik Nielsen 1. Introduction 2. Fitting Protein Titration Curves 3. Conc