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The structure of trans-[Cu(cip)2(OH)2] and DNA optimized considering charged embedding of MM part in QM part in the gas phase.
(A)(A)tThe Ni(II) complex docked in the binding pocket of BSA using MVD. The complex depicted in a stick model, and the BSA represented in a wireframe model, (B) two-dimensional interactions generated by LIGPLOT+.
(A) Molecular docking perspective of the Ru (II) complex with the major groove side of DNA using MVD. The complex depicted in a stick model, and DNA, represented in a wireframe model, (B) two-dimensional interactions generated by LIGPLOT.
(A) (A)tThe docked trans-[Cu(Pir)2(THF)2] complex in the binding pocket of BSA using MVD. The complex is depicted in a stick model, with BSA represented in a wireframe model; (B) two-dimensional interactions generated by LIGPLOT+.
(A) The docked trans-[Co(Mel)2(EtOH)2] complex in the binding pocket of BSA using MVD. The complex is depicted in a stick model, with BSA represented in a wireframe model; (B) two-dimensional interactions generated by LIGPLOT+.
(A) (A)tA molecular docking perspective of trans-[Cu(Pir)2(THF)2] with the major groove of DNA using UCSF Chimera. The complex is depicted in a stick model, and DNA is represented in a wireframe model; (B) two-dimensional interactions generated byLIGPLOT+
The optimized structures of free CO2 and Int6 in the gas phase. The bond lengths are in angstroms
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IMPACT project (Funded by the European Commission)
QUATTRO project (Funded by the European Commission)
Finite element analysis and modal testing of an industrial radial flow impeller (Funded by Air Products Inc, USA)
FE modelling, modal analysis and model validation of the BRR710 High Pressure Compressor (funded by BMW Rolls-Royce)