Computational modelling of metal-mediated protein-ligand interactions

Schmid, Maurus Hans. Computational modelling of metal-mediated protein-ligand interactions. 2013, Doctoral Thesis, University of Basel, Faculty of Science.


Official URL: http://edoc.unibas.ch/diss/DissB_10436

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Although metalloproteins account for nearly half of all proteins in nature, computational
modelling of metal-mediated protein-ligand interactions is understudied and molecular
mechanics programs and force field parameters compatible to proteins and transition
metals are not readily available. Within this thesis, various computational approaches
were pursued towards the design of artificial metalloenzymes and the modelling of metal-
mediated protein ligand interactions. Four challenges were identified and addressed. The
first consisted of the identification of suitable protein scaffolds for the creation of artificial
facial-triad motifs. The second part focused on the development of reliable force field
parameters for the anchoring of sulfonamide bearing anchors within human carbonic
anhydrase 2. In order to reliably predict the geometry of catalytically relevant piano stool
artificial cofactors within host proteins, the third part aimed at developing force-field
parameters (using the Valbond formalism) for d6 -piano stool complexes. Finally, the
fourth step combined the above developments towards the reliable prediction of first and
second coordination sphere environments around artificial cofactors/inhibitors.
Advisors:Ward, Thomas R.
Committee Members:Meuwly, Markus
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Bioanorganische Chemie (Ward)
UniBasel Contributors:Ward, Thomas R. and Meuwly, Markus
Item Type:Thesis
Thesis Subtype:Doctoral Thesis
Thesis no:10436
Thesis status:Complete
Number of Pages:172 S.
Identification Number:
edoc DOI:
Last Modified:22 Jan 2018 15:51
Deposited On:06 Aug 2013 09:18

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