Biologics manufacturers need to consider the structural resolution of their formulation models to avoid overly time-consuming calculations. That’s the key message of a talk due to be given early next year at the Bioprocessing Summit Europe by Christopher J. Roberts, PhD, a professor at the University of Delaware.
Roberts and his team have been working on designing antibody formulations that produce minimal aggregation. Part of their work has been offering a suite of models and tools that operate at different resolutions, he says, so that collaborators can make the best possible choice.
“One of the key takeaways is you can offer multiple levels of structural resolution in a model and, if you have higher and higher resolution, eventually it will limit your ability to finish necessary computations,” he says.
“It’s not feasible to do all simulations with the largest computer you can find. And, as a result, you need to balance the level of structural resolution you include with your ability to capture the type of behavior you want to observe.”
He gives the example of atomic-level interactions between charged macromolecules, such as antibodies, with explicit solvent as a level of detail that’s impractical to capture because of the number of computations involved.
In addition, looking at the additional components, such as excipients, inactive ingredients in a solvent might require trade-offs between resolution and computational power, he explains.
He adds that industry collaborators working with his team need to consider early what level of detail they might want. Because, although it’s easy to go from an atomic level to a coarse-grained structure, if you start with a less structurally resolved model, it’s hard to go back.
And, while computational biologists might be okay with a high-resolution structural model but be limited in the time and length scales they can explore, experimentalists often want to investigate multiple ways of coarse-graining their formulation studies.
“That’s one of the key themes of our work—there’s not one way to do things, but multiple ways,” explains Roberts. “When working with our collaborators, we’re offering a toolbox.”
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