This monograph provides a general introduction to advanced computational methods for free energy calculations, from the systematic and rigorous point of view of applied mathematics. Free energy calculations in molecular dynamics have become an outstanding and increasingly broad computational field in physics, chemistry and molecular biology within the past few years, by making possible the analysis of complex molecular systems. This work proposes a new, general and rigorous presentation, intended both for practitioners interested in a mathematical treatment, and for applied mathematicians interested in molecular dynamics.

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This book provides, in a very clear and efficient way, detailed foundations for the mathematical structure of the theory and for the numerical methods used in the book. It is unique in its scope at the intersection of numerical analysis, computational statistical mechanics, and Monte Carlo methods. -- Mathematical Reviews "Mathematical Reviews"

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