Ruiz-Blanco Y B, Almeida Y, Sotomayor-Torres C M, García Y
Facultad de Química y Farmacia. Universidad Central "Marta Abreu" de Las Villas, Santa Clara, Villa Clara, Cuba.
Systems Biology Direction, Center of Molecular Immunology, Havana, Cuba.
PLoS One. 2017 Oct 5;12(10):e0185638. doi: 10.1371/journal.pone.0185638. eCollection 2017.
Electrical forces are the background of all the interactions occurring in biochemical systems. From here and by using a combination of ab-initio and ad-hoc models, we introduce the first description of electric field profiles with intrabond resolution to support a characterization of single bond forces attending to its electrical origin. This fundamental issue has eluded a physical description so far. Our method is applied to describe hydrogen bonds (HB) in DNA base pairs. Numerical results reveal that base pairs in DNA could be equivalent considering HB strength contributions, which challenges previous interpretations of thermodynamic properties of DNA based on the assumption that Adenine/Thymine pairs are weaker than Guanine/Cytosine pairs due to the sole difference in the number of HB. Thus, our methodology provides solid foundations to support the development of extended models intended to go deeper into the molecular mechanisms of DNA functioning.
电力是生化系统中所有相互作用的背景。基于此,并通过结合从头算模型和特定模型,我们首次以键内分辨率对电场分布进行了描述,以支持对单键力基于其电起源的特征描述。到目前为止,这个基本问题一直没有得到物理描述。我们的方法被应用于描述DNA碱基对中的氢键(HB)。数值结果表明,考虑到氢键强度的贡献,DNA中的碱基对可能是等效的,这对先前基于腺嘌呤/胸腺嘧啶对由于氢键数量的唯一差异而比鸟嘌呤/胞嘧啶对弱的假设对DNA热力学性质的解释提出了挑战。因此,我们的方法为支持旨在更深入了解DNA功能分子机制的扩展模型的开发提供了坚实的基础。