ArticleFrontiers in molecular biosciences2021
Thermodynamic Origin of Differential Excipient-Lysozyme Interactions.
Article in Frontiers in molecular biosciences, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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7 citing papers in PubMed, 9 citations in OpenAlex.
- Machine learning driven acceleration of biopharmaceutical formulation development using Excipient Prediction Software (ExPreSo).Computational and structural biotechnology journal · 2025Article
- Energy-entropy multiscale cell correlation method to predict toluene-water logPhysical chemistry chemical physics : PCCP · 2023Article
- Viscosity Prediction of High-Concentration Antibody Solutions with Atomistic Simulations.Journal of chemical information and modeling · 2023Article
- Total free energy analysis of fully hydrated proteins.Proteins · 2023Article
- Energy-entropy method using multiscale cell correlation to calculate binding free energies in the SAMPL8 host-guest challenge.Journal of computer-aided molecular design · 2021Article
- Energy-entropy prediction of octanol-water logP of SAMPL7 N-acyl sulfonamide bioisosters.Journal of computer-aided molecular design · 2021Article
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4 authors at 2 institutions in 2 countries.
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Abstract
Understanding the intricate interplay of interactions between proteins, excipients, ions and water is important to achieve the effective purification and stable formulation of protein therapeutics. The free energy of lysozyme interacting with two kinds of polyanionic excipients, citrate and tripolyphosphate, together with sodium chloride and TRIS-buffer, are analysed in multiple-walker metadynamics simulations to understand why tripolyphosphate causes lysozyme to precipitate but citrate does not. The resulting multiscale decomposition of energy and entropy components for water, sodium chloride, excipients and lysozyme reveals that lysozyme is more stabilised by the interaction of tripolyphosphate with basic residues. This is accompanied by more sodium ions being released into solution from tripolyphosphate than for citrate, whilst the latter instead has more water molecules released into solution. Even though lysozyme aggregation is not directly probed in this study, these different mechanisms are suspected to drive the cross-linking between lysozyme molecules with vacant basic residues, ultimately leading to precipitation.
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