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Article

Structure prediction of subtilisin BPN' mutants using molecular dynamics methods.

Protein engineering - 1 Jun 1993

Heiner A P, Berendsen H J, van Gunsteren W F

Abstract excerpt

In this paper we describe the achievements and pitfalls encountered in doing structure predictions of protein mutants using molecular dynamics simulation techniques in which properties of atoms are slowly changed as a function of time. Basically the method consists of a thermodynamic integration (slow growth) calculation used for free energy determination, but aimed at structure prediction; this allows for a fast...

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PMID: 8332597
DOI: 10.1093/protein/6.4.397

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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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