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Synopsis
Molecular simulation is a powerful tool in materials science, physics, chemistry and biomolecular fields. This updated edition provides a pragmatic introduction to a wide range of techniques for the simulation of molecular systems at the atomic level. The first part concentrates on methods for calculating the potential energy of a molecular system, with new chapters on quantum chemical, molecular mechanical and hybrid potential techniques. The second part describes methods examining conformational, dynamical and thermodynamical properties of systems, covering techniques including geometry-optimization, normal-mode analysis, molecular dynamics, and Monte Carlo simulation. Using Python, the second edition includes numerous examples and program modules for each simulation technique, allowing the reader to perform the calculations and appreciate the inherent difficulties involved in each. This is a valuable resource for researchers and graduate students wanting to know how to use atomic-scale molecular simulations. Supplementary material, including the program library and technical information, available through www.cambridge.org/9780521852524.
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À propos de l?auteur
Martin J. Field is Group Leader of the Laboratoire de Dynamique Moléculaire at the Institut de Biologie Structurale - Jean-Pierre Ebel, Grenoble. He was awarded his PhD in quantum chemistry from the University of Manchester, UK, in 1985. His areas of research include using molecular modeling and simulation techniques to study biological problems more specifically, his current interests are in the development and application of hybrid potential techniques to study enzymatic reaction mechanisms and other condensed phase processes.
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A Practical Introduction to the Simulation of Molecular Systems
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Cambridge University Press, 2007
ISBN 10 : 0521852528
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A Practical Introduction to the Simulation of Molecular Systems
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A Practical Introduction to the Simulation of Molecular Systems
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Etat : New. Updated edition introducing a wide range of techniques for the simulation of molecular systems at the atomic level. Contains numerous examples and program modules in Python. For researchers and graduate students interested in using atomic-scale molecular si. N° de réf. du vendeur 594765053
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A Practical Introduction to the Simulation of Molecular Systems
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A Practical Introduction to the Simulation of Molecular Systems
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ISBN 13 : 9780521852524
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A Practical Introduction to the Simulation of Molecular Systems (Hardcover)
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ISBN 13 : 9780521852524
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Hardcover. Etat : new. Hardcover. Molecular simulation is a powerful tool in materials science, physics, chemistry and biomolecular fields. This updated edition provides a pragmatic introduction to a wide range of techniques for the simulation of molecular systems at the atomic level. The first part concentrates on methods for calculating the potential energy of a molecular system, with new chapters on quantum chemical, molecular mechanical and hybrid potential techniques. The second part describes methods examining conformational, dynamical and thermodynamical properties of systems, covering techniques including geometry-optimization, normal-mode analysis, molecular dynamics, and Monte Carlo simulation. Using Python, the second edition includes numerous examples and program modules for each simulation technique, allowing the reader to perform the calculations and appreciate the inherent difficulties involved in each. This is a valuable resource for researchers and graduate students wanting to know how to use atomic-scale molecular simulations. Supplementary material, including the program library and technical information, available through Updated edition introducing a wide range of techniques for the simulation of molecular systems at the atomic level. Contains numerous examples and program modules in Python. For researchers and graduate students interested in using atomic-scale molecular simulations. Supplementary material, including the program library and technical information, available through Shipping may be from multiple locations in the US or from the UK, depending on stock availability. N° de réf. du vendeur 9780521852524
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