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M. D. Polêto

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Open access Aug 2026

Deciphering pH effects on relationships between molecular conformation and interfacial properties of bovine α-lactalbumin: a molecular dynamics approach.

This study investigated pH-dependent conformational changes in bovine α-lactalbumin using molecular dynamics simulations of holo and apo forms at pH 3.0, 4.8, and 6.6. Structural integrity was maintained at pH 4.8 and 6.6 (RMSD <3.5 Å), whereas pH 3.0 caused Ca2+ depletion at ∼110 ns, increased flexibility (RMSD ∼5.5 Å...

Thomás Valente de Oliveira, M. D. Polêto, J. S. dos Reis Coimbra et al. · 0 citations

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