Conformational analysis on anti-HIV-1 peptide T22 ([Tyr(5,12),Lys(7)]-polyphemusin II)

The conformational scan of anti-HIV peptide T22 ([Tyr(5,12), Lys(7)]-polyph emusin II) backbone on a deformed potential energy surface (PES) was perfor med using the potential smoothing searching (PSS) protocol. All located min ima were then transferred to the original PES using undeformed optimized po tentials for liquid simulations (OPLS) potential function, and minimized by multi-conformer minimization (MCM). For solution-phase calculations, the G B/SA continuum model for water was used. This application of PSS integrated with MCM is proved a feasible method for solving the multiple-minimum prob lem in the conformational analysis of flexible molecules with cyclic struct ure.