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Article

Coarse-grained versus atomistic simulations: realistic interaction free energies for real proteins.

Bioinformatics (Oxford, England) - 1 Feb 2014

May Ali, Pool René, van Dijk Erik, Bijlard Jochem, Abeln Sanne, Heringa Jaap, Feenstra K Anton

Abstract excerpt

MOTIVATION: To assess whether two proteins will interact under physiological conditions, information on the interaction free energy is needed. Statistical learning techniques and docking methods for predicting protein-protein interactions cannot quantitatively estimate binding free energies. Full atomistic molecular simulation methods do have this potential, but are completely unfeasible for large-scale...

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PMID: 24273239
DOI: 10.1093/bioinformatics/btt675

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