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Article
Computational design of novel fullerene analogues as potential HIV-1 PR inhibitors: Analysis of the binding interactions between fullerene inhibitors and HIV-1 PR residues using 3D QSAR, molecular docking and molecular dynamics simulations
Durdagi, S.; Mavromoustakos, Thomas M.; Chronakis, Nikos; Papadopoulos, Manthos G. (2008)A series of experimentally reported as well as computationally designed monoadducts and bisadducts of [60]fullerene analogues have been used in order to analyze the binding interactions between fullerene based inhibitors ...
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Article
Molecular Dynamics in Drug Design: New Generations of Compstatin Analogs
Tamamis, Phanourios; López de Victoria, A.; Gorham, R. D.; Bellows-Peterson, M. L.; Pierou, P.; Floudas, C. A.; Morikis, D.; Archontis, Georgios Z. (2012)We report the computational and rational design of new generations of potential peptide-based inhibitors of the complement protein C3 from the compstatin family. The binding efficacy of the peptides is tested by extensive ...
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Article
Species specificity of the complement inhibitor compstatin investigated by all-atom molecular dynamics simulations
Tamamis, Phanourios; Morikis, D.; Floudas, C. A.; Archontis, Georgios Z. (2010)The development of compounds to regulate the activation of the complement system in non-primate species is of profound interest because it can provide models for human diseases. The peptide compstatin inhibits protein C3 ...