Molecular modeling for interfaces of soft materials for its application to water treatment processes

通过计算作用在生物分子和软材料界面上的相互作用能来评价它们之间的亲和力。计算化学方法被用来评估接近两性离子或非离子生物相容性材料表面的生物分子的这些特征。我们的评估表明，相互作用能谱的最小值与它们的亲和力直接相关，这表明我们的理论计算可以方便地估计软材料的生物相容性。

The affinities between a biomolecule and an interface of a soft material were evaluated by calculating interaction energy acting on them. Computational chemistry approaches were used to assess these profiles for a biomolecules approaching a zwitterionic or nonionic biocompatible material surface. Our evaluations demonstrate that the minimum values for interaction energy profiles are directly correlated with their affinities, suggesting that the biocompatibility of soft materials can be conveniently estimated from our theoretical calculations.