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Article

Energy landscape of amyloidogenic peptide oligomerization by parallel-tempering molecular dynamics simulation: significant role of Asn ladder.

Proceedings of the National Academy of Sciences of the United States of America - 7 Jun 2005

Tsai Hui-Hsu Gavin, Reches Meital, Tsai Chung-Jung, Gunasekaran Kannan, Gazit Ehud, Nussinov Ruth

Abstract excerpt

Recent evidence suggests that amyloidogenic oligomers may be the toxic species in cell cultures. Thus, it is crucial to understand their structure and oligomerization mechanism in atomistic detail. By employing tens of fast central processing units and an advanced phase-space sampling algorithm, parallel-tempering molecular dynamics, we have explored the energy landscape of amyloidogenic peptide oligomerization...

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Identifiers

PMID: 15923262
DOI: 10.1073/pnas.0408653102
PMCID: PMC1149403

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