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Article

Predicting structural effects in HIV-1 protease mutant complexes with flexible ligand docking and protein side-chain optimization.

Proteins - 1 Nov 1998

Schaffer L, Verkhivker G M

Abstract excerpt

We present a computational approach for predicting structures of ligand-protein complexes and analyzing binding energy landscapes that combines Monte Carlo simulated annealing technique to determine the ligand bound conformation with the dead-end elimination algorithm for side-chain optimization of the protein active site residues. Flexible ligand docking and optimization of mobile protein side-chains have been...

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Identifiers

PMID: 9779795
DOI: 10.1002/(sici)1097-0134(19981101)33:2<295::aid-prot12>3.0.co;2-f

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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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