Molecular evidence of stereo-specific lactoferrin dimers in solution

Anisotropic protein–protein interactions due to ion binding

“…As further salt is added, B 2 reaches a minimum whereafter it again increases to a plateau. Two-body protein simulations have shown that lactoferrin forms highly specific dimers, stabilized by a combination of charge complementarity and short range interactions of non-electrostatic origin [37]. A single point mutation is sufficient to dissolve the ∼1400 amino acid residue complex, hinting at specific interactions, hard to capture by a few multipolar moments.…”

Development of constant-pH simulation methods in implicit solvent and applications in biomolecular systems

“…Following a coarse-grained (CG) description of the macromolecular system (Noid 2013) in implicit solvent and a phenomenological physical chemical approach, the FPTS for proteins was proposed (Teixeira et al 2010) successfully reducing the computation time and also efficiently boosting sampling for applications in protein complexation studies (e.g., Teixeira et al (2010), Persson et al (2010), Kurut et al (2015), Delboni and Barroso da Silva (2016), and Barroso da Silva et al (2016)). This is clearly the main differential of this titration method that forward biomolecular applications on the large-scale scenario for protein-protein, protein-RNA/DNA, protein-polyelectrolyte and proteinnanoparticle interactions.…”

“…The CpH MC schemes in implicit solvents discussed above meet well all these requirements. They have been intensively and successfully applied in several biomolecular systems: (a) protein-protein interactions Jönsson 2003, 2005;Jönsson et al 2007;Persson et al 2010;Kurut et al 2012Kurut et al , 2015Delboni and Barroso da Silva 2016;Barroso da Silva et al 2016), (b) protein-polyelectrolyte interactions (Barroso da Jönsson et al 2007; Barroso da Silva and Jönsson 2009;Barroso da Silva 2013;Srivastava et al 2017), (c) protein-peptide interactions (André et al 2004;Jönsson et al 2007), (d) protein-surface interactions (Nylander et al 2017;Hyltegren and Skepö 2017), and (e) protein-nanoparticle interactions (Barroso da Silva et al 2014;Carnal et al 2015). There is also ongoing work on protein-RNA interactions at our laboratory together with Profs.…”

“…For instance, Coulomb charge-charge interactions dominate the association of the whey proteins α-LA-β-LG, α-LA-LF and β-LG-LF (Delboni and Barroso da Silva 2016). Another example is the self-association of LF, which is also driven by a high charge complementarity across the contact surface of the proteins (Persson et al 2010). Conversely, in a process trigged by pH, multipolar interactions drive the self-association of spidroins (Barroso da .…”

Heteroprotein complex coacervation: A generic process

“…LF exhibits ionic strength-dependent self-assembly behavior [44][45][46]. At neutral pH and low ionic strength, LF is positively charged and mainly monomer but forms neutral [44] or negatively charged assemblies (pI6) [45] when ionic strength increased.…”