Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions

Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions continues the tradition of the Advances in Protein Chemistry and Structural Biology series has been the essential resource for protein chemists.

Each volume brings forth new information about protocols and analysis of proteins, with each thematically organized volume guest edited by leading experts in a broad range of protein-related topics.

Describes advances in application of powerful techniques in the biosciencesProvides cutting-edge developments in protein chemistry and structural biologyChapters are written by authorities in their field Targeted to a wide audience of researchers, specialists, and students

1. PUPIL: a Software Integration System for Multi-scale QM/MM-MD Simulations and its Application to Biomolecular Systems
   Juan Torras, Benjamin P. Roberts, Gustavo M. Seabra and Samuel B. Trickey
2. Efficient Calculation of Enzyme Reaction Free Energy Profiles using a Hybrid Differential Relaxation Algorithm: Application to Mycobacterial Zinc Hydrolases
   Juan Manuel Romero, Mariano Martin, Claudia Lilián Ramirez, Victoria Gisel Dumas and Marcelo Adrián Marti
3. A practical Quantum Mechanics Molecular Mechanics Method for the Dynamical Study of Reactions in Biomolecules
   Jesús I. Mendieta-Moreno, Iñigo Marcos-Alcalde, Daniel G. Trabada, Paulino Gómez Puertas, José Ortega and Jesús Mendieta
4. Explicit Drug Re-Positioning: Predicting Novel Drug-Target Interactions of the Shelved Molecules with QM/MM Based Approaches
   Ankur Omer, Venkatesan Suryanarayanan, Chandrabose Selvaraj, Sanjeev Kumar Singh and Poonam Singh
5. Enzymatic Halogenases and Haloperoxidases: Computational Studies on Mechanism  and Function
   Amy Timmins and Sam P. de Visser
6. The Importance of the MM Environment and the Selection of the QM Method in QM/MM Calculations: Applications to Enzymatic Reactions
   Eric A. C. Bushnell, Victoria E. J. Berryman, James W. Gauld and Russell J. Boyd
7. QM and QM/MM Methods Compared: Case Studies on Reaction Mechanisms of Metalloenzymes
   Tomasz Borowski, Matthew Quesne and Maciej Szaleniec  
8. QM/MM Studies Reveal how Substrate-Substrate and Enzyme-Substrate Interactions  Modulate Retaining Glycosyltransferases Catalysis and Mechanism                               
   Hansel Gómez, Fernanda Mendoza, José M. Lluch and Laura Masgrau
9. Excited States and Photochemistry of Chromophores in the Photoactive Proteins Explored by the Combined Quantummechanical and Molecular Mechanical Calculations
   Lihong Liu, Ganglong Cui and Wei-Hai Fang