标题： 计算与实验相结合，推动塑料酶解解聚的逐原子进展 显示英文标题

标题： Computations Meet Experiments to Advance the Enzymatic Depolymerization of Plastics One Atom at a Time

摘要： 塑料对现代生活至关重要，但不当的处理方式导致回收率低和环境积累——生物降解和副产品再利用为缓解这一全球性威胁提供了一条路径。 本报告强调了在2025年5月6日至8日在特里斯特举行的CECAM研讨会“计算与实验相结合以逐原子推进塑料酶解”中确定的关键见解、未来挑战和研究重点。 研讨会汇聚了一个跨学科的科学界，专注于通过基于酶的降解来推进塑料的可持续使用。 讨论中的一个关键点是，许多酶解回收的瓶颈不仅来自于工艺工程挑战，还来自于对基础分子机制的有限理解。 我们认为，经济可行性和可持续性的限制（例如，苛刻的溶剂、高温、底物结晶度、预处理）可以通过酶设计直接解决，前提是这些因素能够在分子层面被理解，并与工艺优化协同进行。 为此，依赖实验和计算方法的整合以揭示酶解塑料的分子和机制基础是至关重要的。 我们强调，研讨会的小规模结构符合通常的CECAM格式，促进了合作、友好和轻松的氛围。 我们希望这份报告能鼓励未来的举措和联合联盟的形成，以支持一个开放、协作和基于生物的塑料回收社区。 显示英文摘要

摘要： Plastics are essential to modern life, yet poor disposal practices contribute to low recycling rates and environmental accumulation-biological degradation and by-product reuse offer a path to mitigate this global threat. This report highlights key insights, future challenges, and research priorities identified during the CECAM workshop "Computations Meet Experiments to Advance the Enzymatic Depolymerization of Plastics One Atom at a Time", held in Trieste from May 6-8, 2025. The workshop brought together an interdisciplinary community of scientists focused on advancing the sustainable use of plastics through enzyme-based degradation. A key point from the discussions is that many bottlenecks in enzymatic recycling arise not only from process engineering challenges, but also from a limited understanding of the underlying molecular mechanisms. We argue that constraints on economic viability and sustainability (e.g., harsh solvents, high temperatures, substrate crystallinity, pretreatments) can-and should-be addressed directly through enzyme design, provided these factors are understood at the molecular level, in synergy with process optimization. For this, it is essential to rely on the integration of experimental and computational approaches to uncover the molecular and mechanistic basis of enzymatic plastic degradation. We highlight how the small-format structure of the workshop, in line with the usual CECAM format, fostered a collaborative, friendly, and relaxed atmosphere. We hope this report encourages future initiatives and the formation of shared consortia to support an open, collaborative, and bio-based plastic recycling community.