Multi-scale modeling of chemical-to-mechanical energy conversion in actin-based motility

基于肌动蛋白的运动中化学能到机械能转换的多尺度建模

• 批准号: 0505929
• 负责人: Anthony Ladd
• 金额: --
• 依托单位: University of Florida
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2005
• 资助国家: 美国
• 起止时间: 2005-07-01 至 2010-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0505929&HistoricalAwards=false
• 关键词: Multi; scale; modeling; chemical; mechanical

PROPOSAL NO.: 0505929PRINCIPAL INVESTIGATOR: A. LaddINSTITUTION NAME: University of FloridaMULTI-SCALE MODELING OF CHEMICAL-TO-MECHANICAL ENERGY CONVERSION IN ACTIN-BASED MOTILITYThis grant is to develop and validate a biologically relevant, multi-scale model of force generation by polymerization of the biopolymer, actin. Monomeric actin polymerizes into stiff filaments from surface-bound components, which crosslink and propel the surface forward. How the chemical energy involved in monomer addition is converted into mechanical work is critical in understanding cell motility, as well as for exploiting actin-based motility for micro-/nanoscale sensors and actuators. The extension of the wormlike model of the actin filaments to incorporate bending and torsion, as well as the incorporation of the hydration and gel will be studied. Intellectual merits include: incorporation of molecular-level kinetics and energetics into a mesoscale model of polymerizing and cross-linking filaments; the design of a computational framework for modeling the mechanical properties of solutions of stiff biopolymers such as actin, accounting for its resistance to bending and torsion, position and orientation-dependent chemical functionalization along the molecular backbone; and the coupling of the polymer dynamics to the surrounding solvent. Time-dependent variations in concentration of critical components of the polymerization process will also be studied. The broader impacts of the work include establishment of new collaborations between biochemists, physicists, and bioengineers studying actin networks, and chemical engineers developing numerical methods to simulate polymer solutions. New understanding of the coupling between filament elongation and force generation will be valuable in designing technological applications, such as microscale sensors and actuators using linear molecular motors based on actin motility. A small symposium will be organized to promote an objective discussion of the merits of various computational approaches to polymer simulations. The research will contribute to the education and training of graduate students in a collaborative, multidisciplinary environment and undergraduate students will participate in making specific calculations for software development and applications.

提案编号：0505929主要经销商：A. LaddInstitution Name：佛罗里达大学基于肌动蛋白的动力学中化学-机械能量转换的多尺度模型该基金用于开发和验证生物相关的多尺度模型，该模型通过生物聚合物肌动蛋白的聚合产生力。 单体肌动蛋白从表面结合的组分聚合成刚性细丝，这些细丝交联并推动表面向前。 单体添加中涉及的化学能如何转化为机械功对于理解细胞运动性以及利用肌动蛋白为基础的运动性用于微/纳米传感器和致动器至关重要。 延伸的蠕虫状模型的肌动蛋白丝，将弯曲和扭转，以及合并的水化和凝胶将进行研究。 智力方面的优点包括：将分子水平的动力学和能量学纳入聚合和交联细丝的中尺度模型;设计用于模拟刚性生物聚合物（如肌动蛋白）的溶液的机械性质的计算框架，考虑其对弯曲和扭转的抵抗力，沿着分子主链的位置和取向依赖的化学官能化;以及聚合物动力学与周围溶剂的耦合。还将研究聚合过程中关键组分浓度随时间的变化。 这项工作的更广泛影响包括建立生物化学家，物理学家和生物工程师之间的新合作研究肌动蛋白网络，化学工程师开发数值方法来模拟聚合物溶液。新的理解之间的耦合丝伸长和力的产生将是有价值的设计技术应用，如微尺度传感器和执行器使用线性分子马达的肌动蛋白运动的基础上。将组织一次小型研讨会，以促进对聚合物模拟各种计算方法的优点进行客观讨论。 该研究将有助于在协作、多学科环境中对研究生进行教育和培训，本科生将参与软件开发和应用的具体计算。