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Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions, Vol 100. Advances in Protein Chemistry and Structural Biology

  • ID: 3329164
  • Book
  • 330 Pages
  • Elsevier Science and Technology
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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 biosciences- Provides cutting-edge developments in protein chemistry and structural biology- Chapters are written by authorities in their field - Targeted to a wide audience of researchers, specialists, and students

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  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
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