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

By Christophe Chipot, Andrew Pohorille

Free strength constitutes an important thermodynamic volume to appreciate how chemical species realize one another, affiliate or react. Examples of difficulties within which wisdom of the underlying unfastened strength behaviour is needed, contain 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 give a coherent and finished account of the techniques that underlie assorted ways devised for the decision of unfastened energies. The reader will achieve the mandatory perception into the theoretical and computational foundations of the topic and should be offered with suitable functions from molecular-level modelling and simulations of chemical and organic platforms. either officially exact and approximate equipment are lined utilizing either classical and quantum mechanical descriptions. A imperative topic of the e-book is that the wide range of loose strength calculation strategies on hand this day may be understood as diverse implementations of some easy rules.

The publication is geared toward a extensive readership of graduate scholars and researchers having a heritage in chemistry, physics, engineering and actual biology.

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The effect of the perturbation is expressed as an expansion in a series with respect to a small quantity, called the perturbation parameter. It is expected that the series converges quickly, and, therefore, can be truncated after the first few terms. It is further expected that these terms are markedly easier to evaluate than the exact solution. This is precisely the approach that was followed by the pioneers of free energy perturbation (FEP) theory [1–3]. The Hamiltonian of the target system was represented as the sum of the reference Hamiltonian and the perturbation term.

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