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Density functional theory calculations on entire proteins for free energies of binding: application to a model polar binding site.

Proteins - 1 Dec 2014

Fox Stephen J, Dziedzic Jacek, Fox Thomas, Tautermann Christofer S, Skylaris Chris-Kriton

Abstract excerpt

In drug optimization calculations, the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method can be used to compute free energies of binding of ligands to proteins. The method involves the evaluation of the energy of configurations in an implicit solvent model. One source of errors is the force field used, which can potentially lead to large errors due to the restrictions in accuracy imposed by its...

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PMID: 25212393
DOI: 10.1002/prot.24686

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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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