The role of nonbonded interactions in the conformational dynamics of organophosphorous hydrolase adsorbed onto functionalized mesoporous silica surfaces.
The role of nonbonded interactions in the conformational dynamics of organophosphorous hydrolase adsorbed onto functionalized mesoporous silica surfaces.
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DOI：
10.1021/jp9083635
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发表时间：
2010-01-14
期刊：
影响因子：
--
通讯作者：
Soares TA
中科院分区：
文献类型：
--
作者：
Gomes DE;Lins RD;Pascutti PG;Lei C;Soares TA
有机磷水解酶（OPH）以高催化效率和广泛的底物特异性催化多种有机磷化合物的水解。OPH在功能化介孔二氧化硅（FMS）表面的固定化显着增加其催化比活性相比，在溶液中的酶具有重要的应用，用于检测和杀虫剂和化学战剂的去污。实验测量的固定化效率的功能的电荷和覆盖率的百分比不同的官能团已被解释为静电力是主要的相互作用下的吸附OPH到FMS表面。显式溶剂分子动力学模拟已进行OPH在本体溶液中，吸附到两个不同的相互作用的FMS功能基团的潜在模型，以调查的相对贡献的非键相互作用的构象动力学和吸附的蛋白质。我们的研究结果支持的结论是，静电相互作用负责的OPH的FMS表面的结合。然而，这些结果也表明，货车范德华力是有害的界面粘合。此外，它被发现，OPH吸附到FMS模型有利于蛋白质的构象，其活性位点是完全访问的基板相比，自由的蛋白质。
The enzyme organophosphorous hydrolase (OPH) catalyzes the hydrolysis of a wide variety of organophosphorous compounds with high catalytic efficiency and broad substrate specificity. The immobilization of OPH in functionalized mesoporous silica (FMS) surfaces increases significantly its catalytic specific activity compared to the enzyme in solution with important applications for the detection and decontamination of insecticides and chemical warfare agents. Experimental measurements of immobilization efficiency as function of the charge and coverage percentage of different functional groups have been interpreted as electrostatic forces being the predominant interactions underlying the adsorption of OPH onto FMS surfaces. Explicit solvent molecular dynamics simulations have been performed for OPH in bulk solution and adsorbed onto two distinct interaction potential models of the FMS functional groups in order to investigate the relative contributions of non-bonded interactions to the conformational dynamics and adsorption of the protein. Our results support the conclusion that electrostatic interactions are responsible for the binding of OPH to the FMS surface. However, these results also show that van der Waals forces are detrimental for interfacial adhesion. In addition, it is found that OPH adsorption onto the FMS models favors a protein conformation whose active site is fully accessible to the substrate in contrast to the unconfined protein.
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