Combined quantum mechanical and molecular mechanical modelling of biomolecular interactions. (2015)

• Record Type: Book
• Further Information: Note: Volume editor, Tatyana Karabencheva-Christova.
• Editors: Karabencheva-Christova, Tatyana
• 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 Lilián Ramirez, Victoria Gisel Dumas and Marcelo Adrián Marti 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 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 Gómez, Fernanda Mendoza, José 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;
• Publisher Details: Amsterdam : Academic Press
• Publication Date: 2015
• Extent: 1 online resource
• Subjects: 541.28; Quantum chemistry; Biomolecules -- Analysis
• Languages: English
• ISBNs: 9780128020180
• Related ISBNs: 9780128020036
• Notes: Note: Description based on CIP data; item not viewed.
• Access Rights: Legal Deposit; Only available on premises controlled by the deposit library and to one user at any one time; The Legal Deposit Libraries (Non-Print Works) Regulations (UK).
• Access Usage: Restricted: Printing from this resource is governed by The Legal Deposit Libraries (Non-Print Works) Regulations (UK) and UK copyright law currently in force.