TY - JOUR
T1 - Effect of the ordered interfacial water layer in protein complex formation
T2 - A nonlocal electrostatic approach
AU - Rubinstein, A.
AU - Sabirianov, R. F.
AU - Mei, W. N.
AU - Namavar, Fereydoon
AU - Khoynezhad, A.
PY - 2010/8/18
Y1 - 2010/8/18
N2 - Using a nonlocal electrostatic approach that incorporates the short-range structure of the contacting media, we evaluated the electrostatic contribution to the energy of the complex formation of two model proteins. In this study, we have demonstrated that the existence of an ordered interfacial water layer at the protein-solvent interface reduces the charging energy of the proteins in the aqueous solvent, and consequently increases the electrostatic contribution to the protein binding (change in free energy upon the complex formation of two proteins). This is in contrast with the finding of the continuum electrostatic model, which suggests that electrostatic interactions are not strong enough to compensate for the unfavorable desolvation effects.
AB - Using a nonlocal electrostatic approach that incorporates the short-range structure of the contacting media, we evaluated the electrostatic contribution to the energy of the complex formation of two model proteins. In this study, we have demonstrated that the existence of an ordered interfacial water layer at the protein-solvent interface reduces the charging energy of the proteins in the aqueous solvent, and consequently increases the electrostatic contribution to the protein binding (change in free energy upon the complex formation of two proteins). This is in contrast with the finding of the continuum electrostatic model, which suggests that electrostatic interactions are not strong enough to compensate for the unfavorable desolvation effects.
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U2 - 10.1103/PhysRevE.82.021915
DO - 10.1103/PhysRevE.82.021915
M3 - Article
C2 - 20866845
AN - SCOPUS:77956102305
SN - 1539-3755
VL - 82
JO - Physical Review E - Statistical, Nonlinear, and Soft Matter Physics
JF - Physical Review E - Statistical, Nonlinear, and Soft Matter Physics
IS - 2
M1 - 021915
ER -