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Free energy constitutes the most important thermodynamic quantity to understand how chemical species recognize each other, associate or react. Examples of problems in which knowledge of the underlying free energy behaviour is required, include conformational equilibria and molecular association, partitioning between immiscible liquids, receptor-drug interaction, protein-protein and protein-DNA association, and protein stability. This volume sets out to present a coherent and comprehensive account of the concepts that underlie different approaches devised for the determination of free energies. The reader will gain the necessary insight into the theoretical and computational foundations of the subject and will be presented with relevant applications from molecular-level modelling and simulations of chemical and biological systems. Both formally accurate and approximate methods are covered using both classical and quantum mechanical descriptions. A central theme of the book is that the wide variety of free energy calculation techniques available today can be understood as different implementations of a few basic principles. The book is aimed at a broad readership of graduate students and researchers having a background in chemistry, physics, engineering and physical biology.

chemie --- Numerical analysis --- Computer. Automation --- algoritmen --- Statistical physics --- informatica --- Atomic physics --- Plasma physics --- Chemistry --- numerieke analyse --- General biophysics --- plasmafysica --- fysicochemie --- biofysica --- statistiek --- Physicochemistry --- fysica --- Gibbs' free energy --- Thermodynamics --- Thermodynamique --- General and Others --- Chemistry. --- Physical chemistry. --- Chemistry, Physical and theoretical. --- Physics. --- Atoms. --- Biophysics. --- Biological physics. --- Statistical physics. --- Dynamical systems. --- Theoretical and Computational Chemistry. --- Physical Chemistry. --- Numerical and Computational Physics. --- Statistical Physics, Dynamical Systems and Complexity. --- Atomic, Molecular, Optical and Plasma Physics. --- Biophysics and Biological Physics. --- Linear free energy relationship --- Computer simulation. --- Physical sciences --- Correlation analysis (Chemistry) --- Correlation equation (Chemistry) --- Free energy relationship, Linear --- Chemical reaction, Conditions and laws of --- Chemistry, Physical organic. --- Numerical and Computational Physics, Simulation. --- Complex Systems. --- Biological and Medical Physics, Biophysics. --- Chemistry, Physical organic --- Chemistry, Organic --- Chemistry, Physical and theoretical --- Biological physics --- Biology --- Medical sciences --- Physics --- Matter --- Stereochemistry --- Dynamical systems --- Kinetics --- Mathematics --- Mechanics, Analytic --- Force and energy --- Mechanics --- Statics --- Mathematical statistics --- Natural philosophy --- Philosophy, Natural --- Dynamics --- Chemistry, Theoretical --- Physical chemistry --- Theoretical chemistry --- Constitution --- Statistical methods

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Molecular simulation is a widely used tool in biology, chemistry, physics and engineering. This book contains a collection of articles by leading researchers who are developing new methods for molecular modelling and simulation. Topics addressed here include: multiscale formulations for biomolecular modelling, such as quantum-classical methods and advanced solvation techniques; protein folding methods and schemes for sampling complex landscapes; membrane simulations; free energy calculation; and techniques for improving ergodicity. The book is meant to be useful for practitioners in the simulation community and for those new to molecular simulation who require a broad introduction to the state of the art.

Mathematical physics --- Biomathematics. Biometry. Biostatistics --- Human biochemistry --- Artificial intelligence. Robotics. Simulation. Graphics --- medische biochemie --- biomathematica --- vormgeving --- biochemie --- simulaties --- biometrie --- wiskunde --- fysica