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Download Free Energy Calculations: Theory and Applications in by Christophe Chipot, Andrew Pohorille PDF

By Christophe Chipot, Andrew Pohorille

Free power constitutes an important thermodynamic volume to appreciate how chemical species realize one another, affiliate or react. Examples of difficulties during which wisdom of the underlying unfastened strength behaviour is needed, comprise conformational equilibria and molecular organization, partitioning among immiscible drinks, receptor-drug interplay, protein-protein and protein-DNA organization, and protein balance.

This quantity units out to offer a coherent and finished account of the recommendations that underlie various methods devised for the choice of unfastened energies. The reader will achieve the required perception into the theoretical and computational foundations of the topic and may be awarded with appropriate functions from molecular-level modelling and simulations of chemical and organic structures. either officially exact and approximate equipment are lined utilizing either classical and quantum mechanical descriptions. A important topic of the ebook is that the big variety of loose power calculation ideas to be had this day may be understood as various implementations of some easy ideas.

The publication is aimed toward a large readership of graduate scholars and researchers having a historical past in chemistry, physics, engineering and actual biology.

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Extra info for Free Energy Calculations: Theory and Applications in Chemistry and Biology

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Wiley: New York, 1989 143. 1 Introduction Perturbation theory is one of the oldest and most useful, general techniques in applied mathematics. Its initial applications to physics were in celestial mechanics, and its goal was to explain how the presence of bodies other than the sun perturbed the elliptical orbits of planets. Today, there is hardly a field of theoretical physics and chemistry in which perturbation theory is not used. Many beautiful, fundamental results have been obtained using this approach.

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