Free energy computations: a mathematical perspective
T.
Lelièvre, M. Rousset and G. Stoltz
472 pp., Imperial College Press, 2010.
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.
Link to the publisher.
Table of contents.
Link to the C++ codes that have been used to produce the numerical results in the book.
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