Abstract —Electrically induced conformational changes of polyampholytic polypeptides associated with model metal atomic clusters on the surfaces of metal-like nanoparticle and substrate with uniform distribution of electric charge, as well as on the surface of a polarized nanoparticle, were studied using molecular dynamics simulations. The average distances between the atomic clusters bound to the polypeptide and the adsorbent under a change in the charge density on its surface were calculated. Electrically induced changes in the polyampholyte conformations led to a significant shift of the atomic clusters associated with the macrochain relative to the adsorbing surface of the nanoobject, which can be used in sensors based on the effects of surface plasmon resonance and surface-enhanced Raman scattering, as well as in nanoprobes with adjustable parameters or parameters switched under the influence of an electric field.

中文翻译：

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类金属纳米物体表面与原子团相关的多两性多肽的分子动力学模拟

摘要——使用分子动力学模拟研究了在电荷分布均匀的类金属纳米粒子和基底表面以及极化纳米粒子表面上与模型金属原子簇相关的多两性多肽的电致构象变化。计算在其表面电荷密度变化下与多肽结合的原子团簇和吸附剂之间的平均距离。聚两性电解质构象的电诱导变化导致与宏链相关的原子簇相对于纳米物体的吸附表面发生显着偏移，这可用于基于表面等离子体共振和表面增强拉曼散射效应的传感器中，