Overview of Binding Free Energy Calculation Techniques for Elucidation of Biological Processes and for Drug Discovery


Takeshi Ashida and Takeshi KikuchiPages 248-253 (6)


The elucidation of the interactions between a protein and a ligand or proteins is a key issue for understanding of functional processes of various proteins, enzymes and receptors in biological organisms, system biology and drug design. One of the most important matters in these problems is the accurate estimation of binding free energy between a protein and a ligand or proteins. In the present review, we overview various techniques and introduce a new technique for estimation of binding free energy calculations. We also discuss possible ways to incorporate the effect of fect of solvent.


Binding free energy, Drug design, Biological processes, Free energy variational principle, Molecular dynamics simulations, Solvent model.


Department of Bioinformatics, College of Life Sciences, Ritsumeikan University, 1-1-1 Nojihigashi, Kusatsu, Shiga 525-8577, Japan.

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