Structural analysis of lead fullerene-based inhibitor bound to human immunodeficiency virus type 1 protease in solution from molecular dynamics simulations.

Abstract

Molecular dynamics (MD) simulations of the HIV-1 protease (HIVP) complexed with lead fullerene-based inhibitor (diphenyl C60 alcohol) in the three protonated states, unprotonated (Un-), monoprotonated (Mono-), and diprotonated (Di-) states at Asp25 and Asp25' were performed. As the X-ray structure of the investigated complex is not available, it was built… (More)

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Cite this paper

@article{Lee2007StructuralAO, title={Structural analysis of lead fullerene-based inhibitor bound to human immunodeficiency virus type 1 protease in solution from molecular dynamics simulations.}, author={Vannajan Sanghiran Lee and Piyarat Nimmanpipug and Ornjira Aruksakunwong and Siriporn Promsri and Pornthep Sompornpisut and Supot Hannongbua}, journal={Journal of molecular graphics & modelling}, year={2007}, volume={26 2}, pages={558-70} }