Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions: Volume 100

Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions: Volume 100

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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.
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Product details

  • Hardback | 330 pages
  • 152 x 229 x 22.86mm | 680g
  • Academic Press Inc
  • San Diego, United States
  • English
  • 0128020032
  • 9780128020036

Table of contents

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
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 Lilian Ramirez, Victoria Gisel Dumas and Marcelo Adrian Marti
A practical Quantum Mechanics Molecular Mechanics Method for the Dynamical Study of Reactions in Biomolecules
Jesus I. Mendieta-Moreno, Inigo Marcos-Alcalde, Daniel G. Trabada, Paulino Gomez Puertas, Jose Ortega and Jesus Mendieta
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
Enzymatic Halogenases and Haloperoxidases: Computational Studies on Mechanism and Function
Amy Timmins and Sam P. de Visser
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
QM and QM/MM Methods Compared: Case Studies on Reaction Mechanisms of Metalloenzymes
Tomasz Borowski, Matthew Quesne and Maciej Szaleniec
QM/MM Studies Reveal how Substrate-Substrate and Enzyme-Substrate Interactions Modulate Retaining Glycosyltransferases Catalysis and Mechanism
Hansel Gomez, Fernanda Mendoza, Jose M. Lluch and Laura Masgrau
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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About Tatyana Karabencheva-Christova

Dr. Tatyana Karabencheva-Christova works at the Department of Applied Sciences, University of Northumbria, UK.
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