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

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

doi:10.1007/BF02900651

Conformational analysis on anti-HIV-1 peptide T22 ([Tyr^5,12, Lys⁷]-polyphemusin II)

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

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

Abstract

The conformational scan of anti-HIV peptide T22 ([Tyr^5,12, 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 language	English
Pages (from-to)	1685-1688
Number of pages	4
Journal	Chinese Science Bulletin
Volume	46
Issue number	20
DOIs	https://doi.org/10.1007/BF02900651
State	Published - 2001

Keywords

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

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10.1007/BF02900651

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

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.",

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

author = "M. Sun and Y. Che and F. Miao and Marshall, {G. R.}",

note = "Funding Information: Acknowledgements Sun Ming thanks Prof. Ponder, J. W. and Prof. Nikiforovich, G. V. in Washington University for helpful discussions, and Prof. Garland Marshall and the Chinese State Scholarship Council for support.",

year = "2001",

doi = "10.1007/BF02900651",

language = "English",

volume = "46",

pages = "1685--1688",

journal = "Chinese Science Bulletin",

issn = "1001-6538",

number = "20",

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TY - JOUR

T1 - Conformational analysis on anti-HIV-1 peptide T22 ([Tyr5,12, Lys7]-polyphemusin II)

AU - Sun, M.

AU - Che, Y.

AU - Miao, F.

AU - Marshall, G. R.

N1 - Funding Information: Acknowledgements Sun Ming thanks Prof. Ponder, J. W. and Prof. Nikiforovich, G. V. in Washington University for helpful discussions, and Prof. Garland Marshall and the Chinese State Scholarship Council for support.

PY - 2001

Y1 - 2001

N2 - 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.

AB - 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.

KW - Conformation

KW - GB/SA continuum model

KW - HIV-1

KW - Multi-conformer minimization

KW - PES

KW - PSS

KW - T22 ([Tyr, Lys]-polyphemusin II)

UR - http://www.scopus.com/inward/record.url?scp=0035674095&partnerID=8YFLogxK

U2 - 10.1007/BF02900651

DO - 10.1007/BF02900651

M3 - Article

AN - SCOPUS:0035674095

SN - 1001-6538

VL - 46

SP - 1685

EP - 1688

JO - Chinese Science Bulletin

JF - Chinese Science Bulletin

IS - 20

ER -

Conformational analysis on anti-HIV-1 peptide T22 ([Tyr^5,12, Lys⁷]-polyphemusin II)

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Keywords

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