Molecular dynamics and small-angle neutron scattering of lysozyme aqueous solutions

摘要: Molecular dynamics simulations of a coarse-grained, embedded-charge model lysozyme aqueous solutions are compared with small-angle neutron scattering experiments. Measures concern different 10% by weight protein concentration and an increasing pH in the range 2–6. The is based on soft-core modification original Carlsson–Malmsten–Linse model, where particular all residues carrying appreciable amount residual charge, as function pH, explicitly taken into account overall macromolecular interaction. Simulations reproduce qualitatively experimental trend structure factor such as, particular, observed change from low-pH regime, dominated repulsive interactions, to behaviour mainly determined attractive forces, at higher pH. Possible improvements towards better reproduction structural properties real solution, proposed.