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Article

Thermodynamic integration calculations of binding free energy difference for Gly-169 mutation in subtilisin BPN'.

Proteins - 1 Jan 1993

Wang C X, Shi Y Y, Zhou F, Wang L

Abstract excerpt

The binding free energy difference for the Gly-169-->Ala-169 (G169A) mutation in subtilism BPN' complexed with a tripeptide substrate analogue is explored using the thermodynamic integration approach. The structure of the mutant enzyme-substrate complex obtained from free energy simulation is in good agreement with experimental X-ray refinement. The near perfect reversibility is obtained in the present work for...

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PMID: 8451240
DOI: 10.1002/prot.340150103

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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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