Anomalous Protein-Protein Interactions in Multivalent Salt Solution

被引:24
作者
Pasquier, Coralie [1 ]
Vazdar, Mario [2 ]
Forsman, Jan [1 ]
Jungwirth, Pavel [3 ]
Lund, Mikael [1 ]
机构
[1] Lund Univ, Div Theoret Chem, POB 124, SE-22100 Lund, Sweden
[2] Rudjer Boskovic Inst, Div Organ Chem & Biochem, POB 180, HR-10002 Zagreb, Croatia
[3] Czech Acad Sci, Inst Organ Chem & Biochem, Flemingovo Nam 2, Prague 16610 6, Czech Republic
基金
瑞典研究理事会;
关键词
MOLECULAR-DYNAMICS METHOD; METAL-IONS; REENTRANT CONDENSATION; COLLOIDAL PARTICLES; CHARGE INVERSION; AQUEOUS-SOLUTION; PHASE-BEHAVIOR; MONTE-CARLO; POLYELECTROLYTE; SIMULATIONS;
D O I
10.1021/acs.jpcb.7b01051
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The stability of aqueous protein solutions is strongly affected by multivalent ions, which induce ion-ion correlations beyond the scope of classical mean-field theory. Using all-atom molecular dynamics (MD) and coarse grained Monte Carlo (MC) simulations, we investigate the interaction between a pair of protein molecules in 3:1 electrolyte solution. In agreement with available experimental findings of "reentrant protein condensation", we observe an anomalous trend in the protein-protein potential of mean force with increasing electrolyte concentration in the order: (i) double-layer repulsion, (ii) ion-ion correlation attraction, (iii) overcharge repulsion, and in excess of 1:1 salt, (iv) non Coulombic attraction. To efficiently sample configurational space we explore hybrid continuum solvent models, applicable to many-protein systems, where weakly coupled ions are treated implicitly, while strongly coupled ones are treated explicitly. Good agreement is found with the primitive model of electrolytes, as well as with atomic models of protein and solvent.
引用
收藏
页码:3000 / 3006
页数:7
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