title: Softness and non-spherical shape define the phase behavior and the structural properties of lysozyme in aqueous solutions.
abstract: 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?"
authors.affiliation: Institute for Condensed Matter Physics, NAS of Ukraine, 1 Svientsistsky St., Lviv 79011, Ukraine.
authors.forename: A
authors.initials: A
authors.lastname: Baumketner
authors.affiliation: Institute for Condensed Matter Physics, NAS of Ukraine, 1 Svientsistsky St., Lviv 79011, Ukraine.
authors.forename: R
authors.initials: R
authors.lastname: Melnyk
authors.affiliation: Institute for Condensed Matter Physics, NAS of Ukraine, 1 Svientsistsky St., Lviv 79011, Ukraine.
authors.forename: M F
authors.initials: MF
authors.lastname: Holovko
authors.affiliation: Institute of Natural Sciences, Shanghai Jiao Tong University, Shanghai 200240, China.
authors.forename: W
authors.initials: W
authors.lastname: Cai
authors.affiliation: Dipartimento di Scienze Matematiche e Informatiche, Scienze Fisiche e Scienze della Terra, Università degli Studi di Messina and Consorzio Nazionale Interuniversitario per la Fisica della Materia, Viale F. Stagno d'Alcontres 31, 98166 Messina, Italy.
authors.forename: D
authors.initials: D
authors.lastname: Costa
authors.affiliation: Dipartimento di Scienze Matematiche e Informatiche, Scienze Fisiche e Scienze della Terra, Università degli Studi di Messina and Consorzio Nazionale Interuniversitario per la Fisica della Materia, Viale F. Stagno d'Alcontres 31, 98166 Messina, Italy.
authors.forename: C
authors.initials: C
authors.lastname: Caccamo
mesh_terms: D056004:Molecular Dynamics Simulation; D009113:Muramidase / Q000737:chemistry* / Q000378:metabolism; D011487:Protein Conformation; D012996:Solutions; D014867:Water / Q000737:chemistry
chemical_list: D012996:Solutions; D014867:Water; D009113:Muramidase