Structure and interaction of therapeutic proteins in solution: a combined simulation and experimental study.

ABSTRACT: The aggregation of therapeutic proteins in solution has attracted significant interest, driving efforts to understand the relationship between microscopic structural changes and protein-protein interactions determining aggregation processes in solution. Additionally, there is substantial interest in being able to predict aggregation based on protein structure as part of molecular developability assessments. Molecular Dynamics provides theoretical tools to complement experimental studies and to interrogate and identify the microscopic mechanisms determining aggregation. Here we perform all-atom MD simulations to study the structure and inter-protein interaction of the Fab and Fc fragments of the monoclonal antibody (mAb) COE3. We unravel the role of ion-protein interactions in building the

SUBMITTER: Saurabh S 

PROVIDER: S-EPMC10721229 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature