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Article

Calculation of binding free energies.

Methods in molecular biology (Clifton, N.J.) - 1 Jan 2015

Gapsys Vytautas, Michielssens Servaas, Peters Jan Henning, de Groot Bert L, Leonov Hadas

Abstract excerpt

Molecular dynamics simulations enable access to free energy differences governing the driving force underlying all biological processes. In the current chapter we describe alchemical methods allowing the calculation of relative free energy differences. We concentrate on the binding free energies that can be obtained using non-equilibrium approaches based on the Crooks Fluctuation Theorem. Together with the...

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PMID: 25330964
DOI: 10.1007/978-1-4939-1465-4_9

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-08.1.

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