Free Energy Calculations: Theory and Applications in Chemistry and Biology
Springer Series in Chemical Physics Springer-Verlag, Berlin, (2007)DOI: 10.1007/978-3-540-38448-9
Abstract
This volume sets out to present a coherent and comprehensive
account of the concepts that underlie different approaches
devised for the determination of free energies. The reader
will gain the necessary insight into the theoretical and
computational foundations of the subject and will be presented
with relevant applications from molecular-level modelling and
simulations of chemical and biological systems. Both formally
accurate and approximate methods are covered using both
classical and quantum mechanical descriptions. A central theme
of the book is that the wide variety of free energy
calculation techniques available today can be understood as
different implementations of a few basic principles.