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Article

Automatic protein design with all atom force-fields by exact and heuristic optimization.

Journal of molecular biology - 18 Aug 2000

Wernisch L, Hery S, Wodak S J

Abstract excerpt

A fully automatic procedure for predicting the amino acid sequences compatible with a given target structure is described. It is based on the CHARMM package, and uses an all atom force-field and rotamer libraries to describe and evaluate side-chain types and conformations. Sequences are ranked by a quantity akin to the free energy of folding, which incorporates hydration effects. Exact (Branch and Bound) and...

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Identifiers

PMID: 10966779
DOI: 10.1006/jmbi.2000.3984

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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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