Overview

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.

Full Product Details

Author:   Tatyana Karabencheva-Christova (Department of Chemistry, Michigan Technological University, Houghton, MI, USA)
Publisher:   Elsevier Science Publishing Co Inc
Imprint:   Academic Press Inc
Volume:   100
Dimensions:   Width: 15.20cm , Height: 2.30cm , Length: 22.90cm
Weight:   0.680kg
ISBN:  

9780128020036

ISBN 10:   0128020032
Pages:   330
Publication Date:   25 September 2015
Audience:   Professional and scholarly ,  Professional & Vocational
Format:   Hardback
Publisher's Status:   Active
Availability:   Manufactured on demand  
We will order this item for you from a manufactured on demand supplier.

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 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

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Author Information

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

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