Adsorption free energies and potentials of mean-force for interactions between amino acids, lipid fragments, and nanoparticles

This dataset contains tabulated potentials of mean force (PMFs) and associated adsorption (binding) free energies for interactions of amino acids side chain analogues and lipid fragments (LF) with a range of materials: titanium dioxide, iron oxide, amorphous silica, quartz, and a range of carbon-based materials including amorphous carbon, graphene and carbon nanotubes both in a pristine form and functionalized by certain chemical groups. All data were computed from atomistic molecular dynamics simulations as a part of the SmartNanoTox project 2016-2020. Version 2 of the dataset includes additional materials: zink oxide, zink sulfate in pristine and PMMA-coated forms computed within NanoSolveIt project (2019-2023). The data are intended to be used in coarse-grained models describing interactions of nanomaterials with nanoparticles, for the prediction of the binding affinity of proteins and lipids to nanoparticles, and as biological "fingerprints" of nanomaterials characterizing behavior of the nanomaterials in biological environments.本数据集包含经制表的势平均力（Potentials of Mean Force, PMFs）及相关吸附（结合）自由能，对应氨基酸侧链类似物、脂质片段（Lipid Fragments, LF）与一系列材料的相互作用。所涉及的材料包括：二氧化钛、氧化铁、无定形二氧化硅、石英，以及多种碳基材料——涵盖原始形态及经特定化学基团功能化的无定形碳、石墨烯与碳纳米管。所有数据均通过原子级分子动力学模拟计算得到，为2016-2020年SmartNanoTox项目的研究内容。数据集第2版新增了部分材料：氧化锌、原始形态及聚甲基丙烯酸甲酯（PMMA）包覆的硫酸锌，相关数据于2019-2023年的NanoSolveIt项目中完成计算。本数据集可用于构建描述纳米材料与纳米颗粒相互作用的粗粒度模型，预测蛋白质、脂质与纳米颗粒的结合亲和力，同时可作为纳米材料的生物‘指纹’，用以表征纳米材料在生物环境中的行为。