Annual Reports in Computational Chemistry, Vol. 4

Content: 
Volume Editors
Page iii

Copyright page
Page iv

Contents
Pages v-viii

Contributors
Pages ix-xi

Preface to Volume 4
Page xiii

Section Editor: Wei Wang
Page 1

Chapter 1 Structural Perspectives on Protein Evolution Review Article
Pages 3-21
Eric Franzosa, Yu Xia

Chapter 2 Predicting Selectivity and Druggability in Drug Discovery Review Article
Pages 23-37
Alan C. Cheng

Section Editor: Nathan Baker
Page 39

Chapter 3 Machine Learning for Protein Structure and Function Prediction Review Article
Pages 41-66
Robert Ezra Langlois, Hui Lu

Chapter 4 Modeling Protein–Protein and Protein–Nucleic Acid Interactions: Structure, Thermodynamics, and Kinetics Review Article
Pages 67-87
Huan-Xiang Zhou, Sanbo Qin, Harianto Tjong

Chapter 5 Analyzing Protein NMR pH-Titration Curves Review Article
Pages 89-106
Jens Erik Nielsen

Chapter 6 Implicit Solvent Simulations of Biomolecules in Cellular Environments Review Article
Pages 107-121
Michael Feig, Seiichiro Tanizaki, Maryam Sayadi

Section Editor: Carlos Simmerling
Page 123

Chapter 7 Implicit Solvent Models in Molecular Dynamics Simulations: A Brief Overview Review Article
Pages 125-137
Alexey Onufriev

Chapter 8 Comparing MD Simulations and NMR Relaxation Parameters Review Article
Pages 139-154
Vance Wong, David A. Case

Chapter 9 Applications and Advances of QM/MM Methods in Computational Enzymology Review Article
Pages 155-169
Alessio Lodola, Christopher J. Woods, Adrian J. Mulholland

Section Editor: Jeffry D. Madura
Page 171

Chapter 10 Stochastic Models for Polymerization Reactions Under Nonequilibrium Conditions Review Article
Pages 173-199
Yanping Qin, Alexander V. Popov, Rigoberto Hernandez

Section Editor: Wendy Cornell
Page 201

Chapter 11 SAR Knowledge Bases in Drug Discovery Review Article
Pages 203-216
Stefan Senger, Andrew R. Leach

Chapter 12 PubChem: Integrated Platform of Small Molecules and Biological Activities Review Article
Pages 217-241
Evan E. Bolton, Yanli Wang, Paul A. Thiessen, Stephen H. Bryant

Index
Pages 243-244

Cumulative Index Vols 1–3
Pages 245-255