Floros Stelios, Liakopoulou-Kyriakides Maria, Karatasos Kostas, Papadopoulos Georgios E
Faculty of Chemical Engineering, Department of Chemistry, Aristotle University of Thessaloniki, Thessaloniki, Greece.
Faculty of Health Sciences, Department of Biochemistry and Biotechnology, University of Thessaly, Mezourlo, Larisa, Greece.
PLoS One. 2017 Jan 27;12(1):e0169505. doi: 10.1371/journal.pone.0169505. eCollection 2017.
The use of microwaves in every day's applications raises issues regarding the non thermal biological effects of microwaves. In this work we employ molecular dynamics simulations to advance further the dielectric studies of protein solutions in the case of lysozyme, taking into consideration possible frequency dependent changes in the structural and dynamic properties of the system upon application of electric field in the microwave region. The obtained dielectric spectra are identical with those derived in our previous work using the Fröhlich-Kirkwood approach in the framework of the linear response theory. Noticeable structural changes in the protein have been observed only at frequencies near its absorption maximum. Concerning Cα position fluctuations, different frequencies affected different regions of the protein sequence. Furthermore, the influence of the field on the kinetics of protein-water as well as on the water-water hydrogen bonds in the first hydration shell has been studied; an extension of the Luzar-Chandler kinetic model was deemed necessary for a better fit of the applied field results and for the estimation of more accurate hydrogen bond lifetime values.
微波在日常应用中的使用引发了有关微波非热生物效应的问题。在这项工作中，我们采用分子动力学模拟，进一步推进对溶菌酶情况下蛋白质溶液的介电研究，同时考虑在微波区域施加电场时系统结构和动力学性质可能的频率依赖性变化。获得的介电谱与我们之前在线性响应理论框架下使用弗罗利希 - 柯克伍德方法得出的结果相同。仅在接近其吸收最大值的频率处观察到蛋白质中明显的结构变化。关于Cα位置波动，不同频率影响蛋白质序列的不同区域。此外，还研究了电场对蛋白质 - 水动力学以及对第一水化层中水 - 水氢键的影响；认为有必要扩展卢扎尔 - 钱德勒动力学模型，以便更好地拟合施加电场的结果并估计更准确的氢键寿命值。
