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Article

Importance of polar solvation for cross-reactivity of antibody and its variants with steroids.

The journal of physical chemistry. B - 16 Jun 2011

Kar Parimal, Lipowsky Reinhard, Knecht Volker

Abstract excerpt

Understanding the factors determining the binding of ligands to receptors in detail is essential for rational drug design. Here, the free energies of binding of the steroids progesterone (PRG) and 5β-androstane-3,17-dione (5AD) to the Diels-Alderase antibody 1E9, as well as the Leu(H47)Trp/Arg(H100)Trp 1E9 double mutant (1E9dm) and the corresponding single mutants, have been estimated and decomposed using the...

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Identifiers

PMID: 21595427
DOI: 10.1021/jp201538t

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

Source receipt: pubmed, retrieved 7 Sept 2026.

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