Solution-state conformational ensemble of a hexameric porphyrin array characterized using molecular dynamics and X-ray scattering.

ABSTRACT: Solution-phase X-ray scattering measurements in combination with coordinate-based modeling have been used to characterize the conformational ensemble of a hexameric, diphenylethyne-linked porphyrin array in solution. Configurationally broadened X-ray scattering patterns measured at room temperature for dilute toluene solutions of the porphyrin array were compared to scattering patterns calculated from structural ensembles in constant pressure and temperature molecular dynamics simulations. Thermal fluctuations sampled at picosecond intervals within nanosecond time scale dynamic simulations show large-amplitude motions that include porphyrin ring "tipping" around the porphyrin linkage axes and extended hexameric porphyrin array "breathing" motions involving torsional distortions collectivel

SUBMITTER: Mardis KL 

PROVIDER: S-EPMC4965877 | biostudies-literature | 2009 Mar

REPOSITORIES: biostudies-literature