Mechanochemistry of Actin Networks

马里兰大学帕克分校的Garegin A.Papoian得到了化学理论、模型和计算方法计划、计算和数据支持的科学与工程计划(CDS&amp；E)和高级网络基础设施部门的支持，以开发先进的算法和软件，用于对生物和人工系统中的“活性物质”进行计算建模。巴布亚研究小组将注意力集中在分子马达上。自然界中常见的物质，如气体、液体和固体，是由周围热环境产生的随机分子碰撞所控制的。然而，在生物和人工系统中，分子马达可能会产生方向力，产生具有复杂化学和物理行为的所谓活性物质。活性物质的一个突出例子是高等生物体细胞内的肌动蛋白细胞骨架。相应的细胞骨架化学和动力学负责细胞的运动、形状和机械感觉。Papoian实验室应用他们的计算方法来阐明活性物质中的自组织原理，以揭示化学过程和机械过程之间尚未被很好理解的相互作用。这项研究产生的软件和概念见解将使人们更深入地理解细胞和人工活性物质系统的机械生物学。理解活性物质是现代科学的深刻挑战之一。一个重要的活性物质系统，真核细胞的细胞骨架，主要由肌动蛋白网络组成，在空间和时间上由错综复杂的信号和调节蛋白网络控制。由此产生的化学、机械和运输过程之间的耦合导致了新的集体行为，包括细胞迁移和细胞机械感知。帕皮安博士的实验室开发了先进的算法和软件，用于对基于肌动蛋白的细胞骨架进行计算建模，这些细胞骨架含有被称为肌球蛋白的分子马达。他们建立在Papoian博士团队之前开发的反应扩散算法的基础上，增加了肌动蛋白细胞骨架的创新机械模型。他们的计算极大地促进了我们目前对肌动蛋白网络自组装和人工重组系统和活细胞中的动力学原理的理解。此外，新开发的计算算法影响了肌动蛋白细胞骨架领域以外的许多研究领域，例如帮助更好地理解活性凝胶并对其进行建模。模拟软件将在网上免费传播，并用于教育和外联活动。

Garegin A. Papoian of the University of Maryland, College Park is supported by an award from the Chemical Theory, Models and Computational Methods program, the Computational and Data-Enabled Science and Engineering program (CDS&E) and the Division of Advanced Cyberinfrastructure to develop advanced algorithms and software for computational modeling of "active matter" in biological and artificial systems. The Papoian research group focuses their attention on molecular motors. Commonly encountered matter in the natural world, such as gases, liquids and solids, are governed by random molecular collisions resulting from the surrounding thermal environment. However, in biological and artificial systems, molecular motors may generate directional forces, producing so-called active matter, with complex chemical and physical behaviors. One prominent example of an active matter is the actin cytoskeleton inside cells of higher organisms. The corresponding cytoskeletal chemistry and dynamics are responsible for cellular motility, shape and mechano-sensing. The Papoian laboratory applies their computational approaches to shed light on the principles of self-organization in active matter, to uncover the not-yet-well-understood interplay between the chemical and mechanical processes. The software and conceptual insights resulting from this research will lead to deeper understanding of the mechano-biology of cells and artificial active matter systems.Understanding active matter is one of the profound challenges of modern science. A prominent active matter system, the cytoskeleton of a eukaryotic cell, largely consists of actin networks, controlled spatially and temporally by an intricate web of signaling and regulatory proteins. The resulting couplings among the chemical, mechanical and transport processes give rise to emergent collective behavior, including cell migration and cellular mechano-sensing. Dr. Papoian's laboratory develops advanced algorithms and software for computational modeling of the actin-based cytoskeletons containing molecular motors, called myosins. They build upon the reaction-diffusion algorithms previously developed by Dr. Papoian's group by adding innovative mechanical models of the actin cytoskeleton. Their calculations significantly advance our current understanding of the principles governing actin network self-assembly and dynamics in both artificially reconstituted systems and living cells. In addition, newly developed computational algorithms impact many research areas beyond the actin cytoskeleton field, such as helping to better understand and model active gels. The simulation software will be freely disseminated on-line and also used in educational and outreach activities.