The fundamental knowledge of the interaction between biomolecules and mineral surfaces is of utmost importance to drive new technological advancements, particularly for condensation, aggregation, catalysis and exchange of biomolecules. The mineral surface can be used in several fields and applications, for instance in biotechnology, environmental science and remediation, soil science, agro‐food and related technology. This kind of knowledge may also provide several suggestions and have implications also for the prebiotic chemistry field, namely the study of the abiotic physicochemical steps that could have led to the ‘creation’ of the first known living organism. Nowadays, this kind of information at the micro and nanometric scale can be explored with several experimental and theoretical techniques and, among them, atomic force microscopy (AFM)‐related methods and density functional theory (DFT) are particularly suited to investigate adsorption processes at single molecule level. In the present work, the specific interaction at the atomic scale between a small peptide (di‐glycine) and the (001) surface of clinochlore, a mineral presenting alternately stacked talc‐like layers (hydrophilic) and brucite‐like sheets (hydrophobic), was characterized by means of a cross‐correlated approach combining AFM and DFT simulations. The experiments evidenced the preferential adsorption of di‐glycine onto the hydrophobic brucite‐like sheet of the mineral, with the observed molecules organized as dot‐like (single‐molecules), agglomerates, filament‐like and network structures by the surface, whereas only very few peptides were imaged onto the hydrophilic talc‐like layer. From the theoretical analysis, the most stable conformation of the di‐glycine peptide adsorbed on the mineral surface was calculated, and the binding energy analysis of the specific interaction of the molecule, depending on the local chemistry of the substrate, provided fundamental information to interpret end explain the experimental evidence.

中文翻译：

---

通过交叉相关 SPM 和量子力学 DFT 分析在矿物表面上纳米级疏水/亲水限制肽

生物分子与矿物表面相互作用的基础知识对于推动新技术进步至关重要，特别是对于生物分子的缩合、聚集、催化和交换。矿物表面可用于多个领域和应用，例如生物技术、环境科学和修复、土壤科学、农业食品和相关技术。这种知识还可以提供一些建议，并对益生元化学领域也有影响，即研究可能导致“创造”第一个已知生物的非生物物理化学步骤。如今，这种微米和纳米尺度的信息可以通过几种实验和理论技术进行探索，其中，原子力显微镜 (AFM) 相关方法和密度泛函理论 (DFT) 特别适合研究单分子水平的吸附过程。在目前的工作中，小肽（二甘氨酸）和斜绿石（001）表面之间在原子尺度上的特定相互作用，这种矿物呈现交替堆叠的滑石状层（亲水性）和水镁石状片层（疏水性） ，通过结合 AFM 和 DFT 模拟的互相关方法进行表征。实验证明二甘氨酸优先吸附到矿物的疏水性水镁石状片上，观察到的分子在表面组织为点状（单分子）、附聚物、丝状和网络结构，而只有很少有肽被成像到亲水性滑石样层上。