FEP utility for binding estimation

From: HERBERT MAX VENTHUR PE¥A (h.venthur01_at_ufromail.cl)
Date: Mon Sep 14 2015 - 10:35:17 CDT

Dear All,

I've just read the FEP tutorial, and I'm wondering if this approach can be
used to calculate more accurate values of free binding energy from
protein-ligand complexes. Is it possible?

Considering the difference in free energy from two states, bound ligand vs
un-bound ligand, it seems to me that a calculation could be done! or is
there something that I'm missing that make the application of this approach
not suitable?

Thanks a lot

*Herbert Venthur PeñaProfesor de Estado en Ciencias con Mención en Química*
*Estudiante de Doctorado en Ciencias de Recursos Naturales*
*Laboratorio de Química Ecológica*
*Departamento de Ciencias Químicas y Recursos Naturales*
*Universidad de La FronteraTemuco, Chile*

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