Computer-Aided Drug Discovery

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 Mostafa H. Ahmed, Alessio Amadasi, Alexander S. Bayden, Derek J. Cashman, Pietro Cozzini, Chenxiao Da, Deliang L. Chen, Micaela Fornabaio, Vishal N. Koparde, Andrea Mozzarelli, Hardik I. Parikh, Aurijit Sarkar, J. Neel Scarsdale, Francesca Spyrakis, J. Andrew Surface, Ashutosh Tripathi, Saheem A. Zaidi, and Glen E. Kellogg 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 Michael P. Mazanetz, Ewa Chudyk, Dmitri G. Fedorov, and Yuri Alexeev 11. Recent Advances in the Open Access Cheminformatics Toolkits, Software Tools, Workflow Environments, and Databases Pravin Ambure, Rahul Balasaheb Aher, and Kunal Roy