Molecular modeling and rational design of supramolecule-assisted heterogeneous integration for MEMS and NEMS

纳米机电系统（NEMS）的异质集成需要在纳米尺度下工作的自组装技术。最近提出的DNA辅助微组装能够在适当设计的基底上快速并行组装不同种类的组件。然而，它需要一些改进和合理的设计，以成为适合在工业水平上的纳米尺寸组件的异构集成。特别是，关键的是减少非选择性结合，控制附着强度和精确对齐的连接组件的问题。合理的计算机设计可以极大地促进溶剂组合物的选择，以优化附着和对齐的阶段，影响过程的外部条件，以及最后，最适合于该过程的可调超分子（生物）有机“胶”。本计画将涉及预测性分子模拟以合理设计奈米尺度异质整合：（i）三维分子溶剂化理论（aka 3D-RISM-KH），能够预测溶液中各种超分子和生物分子的溶剂化结构和热力学以及构象稳定性，包括热力学条件、共溶剂、缓冲液和pH的影响;（ii）超分子构象的分子动力学和Langevin动力学模拟，结合3D-RISM-KH解释溶剂效应;和（iii）溶液中超分子附着的动力学理论，基于Marcus型方法，使用MD、LD和3D-RISM-KH产生的附着途径的自由能沿着。 可交付成果：

Heterogeneous inegration of nano-electro-mechanical systems (NEMS) for mass-production requires self-assembly techniques working at nanoscale. The recently proposed DNA-assisted micro-assembly is capable of rapid parallel assembly of different kinds of components on an appropriately designed substrate. However, it requires a number of improvements and rational design in order to become suitable for heterogeneous integration of nanosize components at the industrial level. In particular, crucial are questions of reducing non-selective binding, control over attachment strength and precise alignment of the attached components. Rational design in silico can tremendously facilitate selection of a solvent composition to optimize the stages of attachment and alignment, external conditions affecting the process, and finally, tunable supramolecular (bio)organic "glue" best suited for the process. This project will involve predictive molecular modeling for rational design of the nanoscale heterogeneous integration: (i) three-dimensional molecular theory of solvation (aka 3D-RISM-KH), capable of predicting both solvation structure and thermodynamics and conformational stability of a variety of supramolecules and biomolecules in solution, including effects of thermodynamic conditions, co-solvent, buffer, and pH; (ii) Molecular Dynamics and Langevin Dynamics simulations for supramolecular conformations, coupled with 3D-RISM-KH accounting for the solvent effects; and (iii) theory f kinetics of supramolecular attachmment in solution, based on Marcus type approach, using the free energy along the attachment pathways produced by MD, LD, and 3D-RISM-KH. Deliverables: