Biomolecular Simulations: Methods and Protocols (Hardcover) (ISBN-13: 9781627030168)

Part I: Quantum Mechanics Calculations

1. Ab initio, Density Functional Theory, and Semi-empirical Calculations

Mikael P. Johansson, Ville R. I. Kaila and Dage Sundholm

2. Ab initio Molecular Dynamics

Kari Laasonen

3. Introduction to QM/MM simulations

Gerrit Groenhof

4. Computational Enzymology

Alessio Lodola and Adrian J. Mulholland

5. QM and QM/MM Simulations of Proteins

Thomas Steinbrecher and Marcus Elstner

Part II: Classical Mechanics: Atomistic Simulations

6. Classical Molecular Dynamics in a Nutshell

Susanna Hug

7. Enhanced Sampling Algorithms

Ayori Mitsutake, Yoshiharu Mori, and Yuko Okamoto

8. Force Fields for Classical Molecular Dynamics

Luca Monticelli and D. Peter Tieleman

9. Polarizable Force Fields

Hanne S. Antila and Emppu Salonen

10. Electrostatics interactions in classical simulations

G. Andr駸 Cisneros, Volodymyr Babin, and Celeste Sagui

11. An Introduction to Best Practices in Free Energy

Calculations

Michael R. Shirts and David L. Mobley

12. Recipes for Free Energy Calculations in Biomolecular Systems

Mahmoud Moradi, Volodymyr Babin, Celeste Sagui, and Christopher Roland

13. Molecular Docking Methodologies

Andrea Bortolato, Marco Fanton, Jonathan S. Mason and Stefano Moro

14. Simulation Studies of the Mechanism of Membrane Transporters

Giray Enkavi, Jing Li, Paween Mahinthichaichan, Po-Chao Wen, Zhijian Huang, Saher A. Shaikh and Emad Tajkhorshid

15. Molecular Dynamics Simulations of Lipid Bilayers: Simple Recipe of How to Do It

Hector Martinez-Seara and Tomasz R

16. Simulations of Lipid Monolayers

Svetlana Baoukina and D. Peter Tieleman

17. Simulating DNA by Molecular Dynamics: Aims, Methods, and Validation

Nicolas Foloppe, Marc Gu駻oult and Brigitte Hartmann

18. Simulation of Carbohydrates, From Molecular Docking to Dynamics in Water

Nicolas Sapay, Alessandra Nurisso and Anne Imberty

Part III: Mesoscopic Simulations and Coarse-grained Models

19. Systematic Methods for Structurally Consistent Coarse-grained

Models

W. G. Noid

20. The Martini Coarse-Grained Force Field

Siewert-Jan Marrink & Xavier Periole

21. Multiscale Molecular Modeling

Matej Praprotnik and Luigi Delle Site

22. Coarse-grained Models for Protein Folding and Aggregation

Philippe Derreumaux

23. Elastic Network Models: Theoretical and Empirical Foundations

Yves-Henri Sanejouand

24. An Introduction to Dissipative Particle Dynamics

Zhong-Yuan Lu, Yong-Lei Wang

25. Multiscale Molecular Dynamics Simulations of Membrane Proteins

Syma Khalid and Peter J Bond

26. Vesicles and Vesicle Fusion: Coarse-grained Simulations

Julian C Shillcock