Department of Chemical and Process Engineering, University of Strathclyde, 75 Montrose Street, Glasgow G1 1XJ, UK.
Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde, 161 Cathedral Street, Glasgow G4 0RE, UK.
Int J Mol Sci. 2021 May 24;22(11):5523. doi: 10.3390/ijms22115523.
Molecular dynamics (MD) simulations can provide a detailed view of molecule behaviour at an atomic level, which can be useful when attempting to interpret experiments or design new systems. The decapeptide gonadotrophin-releasing hormone I (GnRH-I) is known to control fertility in mammals for both sexes. It was previously shown that inoculation with silica nanoparticles (SiNPs) coated with GnRH-I makes an effective anti-fertility vaccine due to how the peptide adsorbs to the nanoparticle and is presented to the immune system. In this paper, we develop and employ a protocol to simulate the development of a GnRH-I peptide adlayer by allowing peptides to diffuse and adsorb in a staged series of trajectories. The peptides start the simulation in an immobile state in solution above the model silica surface, and are then released sequentially. This facile approach allows the adlayer to develop in a natural manner and appears to be quite versatile. We find that the GnRH-I adlayer tends to be sparse, with electrostatics dominating the interactions. The peptides are collapsed to the surface and are seemingly free to interact with additional solutes, supporting the interpretations of the GNRH-I/SiNP vaccine system.
分子动力学（MD）模拟可以提供分子在原子水平上的行为的详细视图，当试图解释实验或设计新系统时，这可能非常有用。已知十肽促性腺激素释放激素 I（GnRH-I）控制哺乳动物两性的生育能力。以前的研究表明，由于肽吸附到纳米颗粒上并呈现给免疫系统的方式，用 GnRH-I 涂层的硅纳米颗粒（SiNPs）接种可以作为一种有效的抗生育疫苗。在本文中，我们开发并采用了一种方案，通过允许肽在一系列分步轨迹中扩散和吸附来模拟 GnRH-I 肽吸附层的发展。肽在模型硅表面上方的溶液中以不可移动的状态开始模拟，然后依次释放。这种简单的方法允许吸附层以自然的方式发展，并且似乎非常通用。我们发现 GnRH-I 吸附层倾向于稀疏，静电相互作用占主导地位。肽被坍塌到表面上，似乎可以自由地与其他溶质相互作用，这支持了 GNRH-I/SiNP 疫苗系统的解释。
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