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.
Readership: Graduate students and researchers in applied
mathematics, computational physics and computational chemistry
General
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