Protein aggregation in silico.
Protein aggregation is a challenge to the successful manufacture of protein therapeutics; it can impose severe limitations on purification yields and compromise formulation stability. Advances in computer power, and the wealth of computational studies pertaining to protein folding, have facilitated the development of molecular simulation as a tool to investigate protein misfolding and aggregation. Here, we highlight the successes of protein aggregation studies carried out in silico, with a particular emphasis on studies related to biotechnology. To conclude, we discuss future prospects for the field, and identify several biotechnology-related problems that would benefit from molecular simulation.
Cellmer
Troy
T
National Institutes of Health, Bethesda, MD 20892, USA.
Bratko
Dusan
D
Prausnitz
John M
JM
Blanch
Harvey W
HW
D001665:Binding Sites; D003198:Computer Simulation; D003460:Crystallization / Q000379:methods*; D008956:Models, Chemical; D008958:Models, Molecular; D046912:Multiprotein Complexes / Q000737:chemistry* / Q000648:ultrastructure*; D011485:Protein Binding; D011487:Protein Conformation; D017510:Protein Folding; D011506:Proteins / Q000737:chemistry* / Q000648:ultrastructure*; D013696:Temperature
D046912:Multiprotein Complexes; D011506:Proteins