Quantum Mechanics in Drug Discovery

1. Current and Future Challenges in Modern Drug Discovery

            Christofer S. Tautermann

2. QM Implementation in Drug Design: Does It Really Help?

            Jinfeng Liu and Xiao He

3. Guiding Medicinal Chemistry with Fragment Molecular Orbital (FMO) Method  

            Alexander Heifetz, Tim James, Michelle Southey, Mike Bodkin, and Steven Bromidge

4. Analyzing Interactions with the Fragment Molecular Orbital Method

            Dmitri G. Fedorov

5. Underappreciated Chemical Interactions in Protein-Ligand Complexes

            Andrew Anighoro

6. Geometry Optimization, Transition State Search, and Reaction Path Mapping Accomplished with the Fragment Molecular Orbital Method

            Hiroya Nakata and Dmitri G. Fedorov

7. Taking Water into Account with the Fragment Molecular Orbital Method

            Yoshio Okiyama, Kaori Fukuzawa, Yuto Komeiji, and Shigenori Tanaka

8. Computational Methods for Biochemical Simulations Implemented in GAMESS

            Dmitri G. Fedorov, Hui Li, Vladimir Mironov, and Yuri Alexeev

9. QM in Seconds with the Fragment Molecular Orbital and Density-Functional Tight-Binding Methods

            Inaki Morao, Alexander Heifetz, and Dmitri G. Fedorov

10. Protein Molecular Dynamics Simulations with Approximate QM: What Can We Learn?

            Stephan Irle, Van Q. Vuong, Mouhmad H. Elayyan, Marat R. Talipov, and Steven M. Abel

11. Analyzing GPCR-Ligand Interactions with the Fragment Molecular Orbital (FMO) Method

            Alexander Heifetz, Tim James, Michelle Southey, Inaki Morao, Dmitri G. Fedorov, Mike J. Bodkin, and Andrea Townsend-Nicholson

12. Characterizing Rhodopsin-Arrestin Interactions with the Fragment Molecular Orbital (FMO) Method

13. Characterizing Protein-Protein Interactions with the Fragment Molecular Orbital Method

            Alexander Heifetz, Vladimir Sladek, Andrea Townsend-Nicholson, and Dmitri G. Fedorov

14. Conformational Searching with Quantum Mechanics

            Matthew Habgood, Tim James, and Alexander Heifetz

15. User-Friendly Quantum Mechanics: Applications for Drug Discovery

            Martin Kotev, Laurie Sarrat, and Constantino Diaz Gonzalez

16. Binding Free Energy Calculation Using Quantum Mechanics Aimed for Drug Lead Optimization

            Claudio N. Cavasotto

17. Molecular Docking Using Quantum Mechanical-Based Methods

            M. Gabriela Aucar and Claudio N. Cavasotto

18. QM Calculations in ADMET Prediction

            Alfonso Pozzan

19. Design and SAR Analysis of Covalent Inhibitors Driven by Hybrid QM/MM Simulations

            Alessio Lodola, Donatella Callegari, Laura Scalvini, Silvia Rivara, and Marco Mor

20. What's Next for Quantum Mechanics in Structure-Based Drug Discovery?

            Richard A. Bryce