Details

Autor(en) / Beteiligte

• Baumketner, A
• Melnyk, R
• Holovko, M F
• Cai, W
• Costa, D
• Caccamo, C

Titel

Softness and non-spherical shape define the phase behavior and the structural properties of lysozyme in aqueous solutions

Ist Teil von

• The Journal of chemical physics, 2016-01, Vol.144 (1), p.015103-015103

Ort / Verlag

United States: American Institute of Physics

Erscheinungsjahr

2016

Quelle

美国小型学会期刊集（AIP Scitation平台）

Beschreibungen/Notizen

• In this study, Boltzmann inversion is applied in conjunction with molecular dynamics simulations to derive inter-molecular potential for protein lysozyme in aqueous solution directly from experimental static structure factor. The potential has a soft repulsion at short distances and an attraction well at intermediate distances that give rise to the liquid-liquid phase separation. Moreover, Gibbs ensemble Monte Carlo simulations demonstrate that a non-spherical description of lysozyme is better suited to correctly reproduce the experimentally observed properties of such a phase separation. Our findings shed new light on the common problem in molecular and cell biology: "How to model proteins in their natural aqueous environments?"