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Photo Mikael Lund

Mikael Lund

Professor

Photo Mikael Lund

A multi-scale numerical approach to study monoclonal antibodies in solution

Author

  • Marco Polimeni
  • Emanuela Zaccarelli
  • Alessandro Gulotta
  • Mikael Lund
  • Anna Stradner
  • Peter Schurtenberger

Summary, in English

Developing efficient and robust computational models is essential to improve our understanding of protein solution behavior. This becomes particularly important to tackle the high-concentration regime. In this context, the main challenge is to put forward coarse-grained descriptions able to reduce the level of detail, while retaining key features and relevant information. In this work, we develop an efficient strategy that can be used to investigate and gain insight into monoclonal antibody solutions under different conditions. We use a multi-scale numerical approach, which connects information obtained at all-atom and amino-acid levels to bead models. The latter has the advantage of reproducing the properties of interest while being computationally much faster. Indeed, these models allow us to perform many-protein simulations with a large number of molecules. We can, thus, explore conditions not easily accessible with more detailed descriptions, perform effective comparisons with experimental data up to very high protein concentrations, and efficiently investigate protein-protein interactions and their role in phase behavior and protein self-assembly. Here, a particular emphasis is given to the effects of charges at different ionic strengths.

Department/s

  • Physical Chemistry
  • Computational Chemistry
  • eSSENCE: The e-Science Collaboration
  • LINXS - Institute of advanced Neutron and X-ray Science
  • LTH Profile Area: Nanoscience and Semiconductor Technology
  • NanoLund: Centre for Nanoscience

Publishing year

2024-03-01

Language

English

Publication/Series

APL Bioengineering

Volume

8

Issue

1

Document type

Journal article

Publisher

American Institute of Physics (AIP)

Topic

  • Physical Chemistry (including Surface- and Colloid Chemistry)
  • Theoretical Chemistry (including Computational Chemistry)

Status

Published

ISBN/ISSN/Other

  • ISSN: 2473-2877