1. Molecular Dynamics Simulations and Computer-Aided Drug Discovery
Ryan C. Godwin, Ryan Melvin, and Freddie R. Salsbury, Jr.
2. A Review of Evolutionary Algorithms for Computing Functional Conformations of Protein Molecules
Amarda Shehu
3. Incorporating Receptor Flexibility into Structure-Based Drug Discovery
Chung F. Wong
4. Understanding Water and Its Many Roles in Biological Structure: Ways to Exploit a Resource for Drug Discovery
5. CAVITY: Mapping the Druggable Binding Site
Weilin Zhang, Yaxia Yuan, Jianfeng Pei, and Luhua Lai
6. Methods for Detecting Protein Binding Interfaces
Nurit Haspel
7. MDock: An Ensemble Docking Suite for Molecular Docking, Scoring, and In Silico Screening
Chengfei Yan and Xiaoqin Zou
8. Pharmacophore Modeling: Methods and Applications
David Ryan Koes
9. Computational Fragment-Based Drug Design
Chunquan Sheng, Guoqiang Dong, and Chen Wang
10. Applications of the Fragment Molecular Orbital Method to Drug Research
11. Recent Advances in the Open Access Cheminformatics Toolkits, Software Tools, Workflow Environments, and Databases
Pravin Ambure, Rahul Balasaheb Aher, and Kunal Roy