Conformational analysis on anti-HIV-1 peptide T22([Tyr5,12,Lys7]-polyphemusinⅡ ) |
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摘 要: | The conformational scan of anti-HIV peptide T22 (Tyrsup>5,12, Lys7]-polyphemusinⅡ) 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.
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关 键 词: | T22 ([Tyr5 12 Lys7]-polyphemusin Ⅱ) HIV-1 conformation PES PSS multi-conformer minimization GB/SA continuum model. |
收稿时间: | 13 April 2001 |
Conformational analysis on anti-HIV-1 peptide T22 ([Tyr5,12,Lys7]-polyphemusin II) |
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Authors: | Sun Ming Che Ye Miao Fangming Garland R Marshall |
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Institution: | (1) Institute of Chemical Crystallography, Tianjin Normal University, 300074 Tianjin, China;(2) Center for Molecular Design, Washington University, 63110 St. Louis, MO, USA |
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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. |
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Keywords: | T22 [Tyr512 Lys7]-polyphemusin II) HIV-1 conformation PES PSS multi-conformer minimization GB/SA continuum model |
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