CDS&E: Multiscale Modeling of Bimolecular Assembly on a Targeted Surface

在水环境中，生物分子在靶向表面上的组装在许多应用中是至关重要的，例如靶向药物递送、生物传感和纳米纤维。整个过程由多个长度和时间尺度上发生的事件控制，并由广泛的变量如电场，pH值，热量和流体流动以及由于结构重排和电荷基团重新分布引起的分子尺度熵变化决定。对不同尺度之间通信的有限了解是许多应用程序成功设计的瓶颈。该奖项的目的是为生物分子在目标表面上的组装过程开发一个集成的多尺度模型。该模型将通过自由能计算来解释分子尺度的细节，并通过流体力学和电动力学计算来解释连续尺度变量的影响。该模型将允许PI调查和描述来自不同尺度的广泛实验可控参数的影响。该模型的预测将指导许多生物医学和工程过程的主动设计和优化。在靶向表面上的生物分子组装对与生物/纳米技术相关的各种学科具有广泛的影响，例如表面科学、生物医学、靶向药物递送、生物分子重组、基于对比度的成像、纳米纤维和环境科学。这项研究的结果将有助于从多尺度的角度提高我们对这一过程的基本理解。多尺度模型的预测将直接导致涉及生物分子组装程序的准确和有效的策略。参与这项研究的研究生和本科生将有机会接受跨机械工程和生物工程的独特跨学科培训，学习尖端的多尺度数值建模技术，使他们成为该领域的领导者。

Assembly of biomolecules on a targeted surface in aqueous environment is critically important in many applications, such as targeted drug delivery, biosensing and nanofabrication. The whole process is governed by events occurring in multiple length and time scales, and is dictated by a wide range of variables such as electric field, pH value, heat and fluid flow, as well as the molecular scale entropy changes due to structural rearrangements and charge group redistributions. Limited knowledge about the communications among different scales represents the bottleneck in successful design of many applications. The objective of this award is to develop an integrated multiscale model for the process of biomolecular assembly on a targeted surface. The model will account for the molecular scale details through free energy calculations and the effects from the continuum scale variables through hydrodynamics and electrokinetic calculations. The model will allow the PI to investigate and delineate the effects from a broad range of experimentally controllable parameters across different scales. Predictions from the model will guide active design and optimization of many biomedical and engineering processes. Biomolecular assembly on a targeted surface has broad impacts on a variety of disciplines related to bio/nanotechnology, such as surface science, biomedicine, targeted drug delivery, biomolecular reorganization, contrast-based imaging, nanofabrication and environmental sciences. The results from this research will contribute by improving our fundamental understanding of the process from a multiscale perspective. The predictions from the multiscale model will lead directly to accurate and efficient strategies for procedures involving biomolecular assembly. Graduate and undergraduate students involved in this research will have opportunities to receive a unique interdisciplinary training across the mechanical engineering and bioengineering, learn the cutting-edge multiscale numerical modeling techniques, which enable them to become leaders in this field.