Conformational analysis on anti-HIV-1 peptide T22 ([Tyr5,12, Lys7]-polyphemusin II)

M. Sun, Y. Che, F. Miao, G. R. Marshall

Research output: Contribution to journalArticle

2 Scopus citations

Abstract

The conformational scan of anti-HIV peptide T22 ([Tyr5,12, Lys7]-polyphemusin II) backbone on a deformed potential energy surface (PES) was performed using the potential smoothing searching (PSS) protocol. All located minima were then transferred to the original PES using undeformed optimized potentials for liquid simulations (OPLS) potential function, and minimized by multi-conformer minimization (MCM). For solution-phase calculations, the GB/SA continuum model for water was used. This application of PSS integrated with MCM is proved a feasible method for solving the multiple-minimum problem in the conformational analysis of flexible molecules with cyclic structure.

Original languageEnglish
Pages (from-to)1685-1688
Number of pages4
JournalChinese Science Bulletin
Volume46
Issue number20
DOIs
StatePublished - Jan 1 2001

Keywords

  • Conformation
  • GB/SA continuum model
  • HIV-1
  • Multi-conformer minimization
  • PES
  • PSS
  • T22 ([Tyr, Lys]-polyphemusin II)

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