Fibrillations and formulation of peptide drugs
Another important form of PPIs are aberrant interactions that form the basis of multiple aggregation-related diseases, such as Alzheimer's disease. Despite the significant role of those amyloid-like fibrils, experimental data of structures in atomistic detail are rare. To overcome this limitation, we have developed a novel, rapid computational method to predict amyloid-like fibril structures (Fibpredictor). This approach has also been used for the prediction of aggregation of high-concentration peptide-drug formulations and for the rational design of peptide prodrugs to overcome aggregation.
Ghomi, H.T.; Topp, E.M.; Lill, M.A. Fibpredictor: A computational method for rapid prediction of amyloid fibril structures. J. Mol. Model. 22, 2016, 206.
Thompson, J.J.; Tabatabaei Ghomi, H.; Lill, M.A. Application of information theory to a three-body coarse-grained representation of proteins in the PDB: Insights into the structural and evolutionary roles of residues in protein structure. Proteins 82, 2014, 3450-3465.