Multiscale modeling of liquid interfacial phases in biomolecular environments and nanomaterials

生物分子环境和纳米材料中液体界面相的多尺度建模

• 批准号: RGPIN-2016-06750
• 负责人: Kovalenko, Andriy
• 金额: $ 3.35万
• 依托单位: University of Alberta
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2017
• 资助国家: 加拿大
• 起止时间: 2017-01-01 至 2018-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=632382
• 关键词: Multiscale; modeling; liquid; interfacial; phases

It is widely recognized that solvation is critical for a broad range of science and technology. In particular, inhomogeneous liquid phases are of paramount importance in a variety of technological applications of chemistry, electrochemistry, biocatalysis, biology, and pharmacology. Representative examples are electrolyte solution in nanoporous carbon, and protein-drug interactions in intracellular confinement. Modeling liquids at interfaces and in nano-confinement has been attempted at different levels of simplification, from drug transport across a biomembrane estimated as partitioning between bulk liquid phases of water and octanol, to coarse-grained simulations of nanoparticle translocation across a lipid bilayer.

人们普遍认为，溶剂化对广泛的科学和技术至关重要。特别地，非均匀液相在化学、电化学、生物催化、生物学和药理学的各种技术应用中是至关重要的。代表性的例子是纳米多孔碳中的电解质溶液，以及细胞内限制中的蛋白质-药物相互作用。在不同的简化水平上，已经尝试了在界面和纳米限制中对液体进行建模，从估计为水和辛醇的散装液相之间的分配的药物跨生物膜的运输，到跨脂质双层的纳米颗粒移位的粗粒度模拟。