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- Gutiérrez-de-Terán, Hugo, et al.
(författare)
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Computational analysis of plasmepsin IV bound to an allophenylnorstatine inhibitor
- 2006
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Ingår i: FEBS Letters. - : Wiley. - 0014-5793 .- 1873-3468. ; 580:25, s. 5910-5916
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Tidskriftsartikel (refereegranskat)abstract
- The plasmepsin proteases from the malaria parasite Plasmodium falciparum are attracting attention as putative drug targets. A recently published crystal structure of Plasmodium malariae plasmepsin IV bound to an allophenylnorstatine inhibitor [Clemente, J.C. et al. (2006) Acta Crystallogr. D 62, 246252] provides the first structural insights regarding interactions of this family of inhibitors with plasmepsins. The compounds in this class are potent inhibitors of HIV-1 protease, but also show nM binding affinities towards plasmepsin IV. Here, we utilize automated docking, molecular dynamics and binding free energy calculations with the linear interaction energy LIE method to investigate the binding of allophenylnorstatine inhibitors to plasmepsin IV from two different species. The calculations yield excellent agreement with experimental binding data and provide new information regarding protonation states of active site residues as well as conformational properties of the inhibitor complexes.
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- Hahlin, A, et al.
(författare)
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Structure and magnetism of ultrathin epitaxial Fe on Ag(100)
- 2006
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Ingår i: Physical Review B (Condensed Matter and Materials Physics). - 1098-0121 .- 1550-235X. ; 73:13
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Tidskriftsartikel (refereegranskat)abstract
- We have made in-situ investigations of ultrathin films of Fe grown on a Ag(100) single crystal. This system is known to exhibit a reorientation of the magnetization, dependent on both Fe thickness and temperature. X-ray absorption fine structure has been recorded for samples prepared in-situ, both in the near edge and in the extended x-ray absorption fine structure (EXAFS) region. Using x-ray magnetic circular dichroism we found that Fe films between 2-5 monolayers show an out-of-plane remanent magnetization. For thicker films the magnetization lies in-plane. By applying the magneto-optical sum rules we found an enhancement of the orbital moment (m(l)) for the out-of-plane phase, whereas the spin moment (m(s)) is unchanged. From the Fe L-edge EXAFS, we obtain information on the local crystallographic structure. A strong correlation between the local crystallographic structure and the magnetic properties is found for the Fe/Ag(100) system. Variations in the nearest neighbor distance of similar to 0.15 angstrom are observed when comparing 3 ML and 25 ML films. By comparison to simulations performed with the FEFF 8.10 code, we can identify a bcc structure for 6-25 ML Fe on Ag(100). For the 3 ML Fe film our simulations indicate strong deviations from any structure derived along the Bain path. We conclude that intermixing and distortion are important to describe the structure in this thickness range.
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