Abstract
Statistical mechanics provides a rigorous framework for the numerical estimation of free energy differences in complex systems such as biomolecules. This paper presents a brief review of the statistical mechanical identities underlying a number of techniques for computing free energy differences. Both equilibrium and nonequilibrium methods are covered.
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Jarzynski, C. (2002). Equilibrium and Nonequilibrium Foundations of Free Energy Computational Methods. In: Schlick, T., Gan, H.H. (eds) Computational Methods for Macromolecules: Challenges and Applications. Lecture Notes in Computational Science and Engineering, vol 24. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-56080-4_12
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DOI: https://doi.org/10.1007/978-3-642-56080-4_12
Publisher Name: Springer, Berlin, Heidelberg
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