Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions

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