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DTSTAMP:20260421T090514Z
LOCATION:Plenary Room (Bldg. 6 - 001)
DTSTART;TZID=Europe/Stockholm:20260629T194400
DTEND;TZID=Europe/Stockholm:20260629T194500
UID:submissions.pasc-conference.org_PASC26_sess124_pos145@linklings.com
SUMMARY:Large-Scale Molecular Dynamics Simulations for Advances in Biomime
 tic Carbon Capture Materials
DESCRIPTION:Merve Fedai (North Carolina State University)\n\nSustainable c
 arbon capture and greenhouse gas mitigation require solutions that are inn
 ovative, reproducible, and scalable. Biomolecular catalysts are promising 
 for low-energy CO2 capture, yet industrial deployment is limited by reduce
 d stability under harsh operating conditions and the difficulty of systema
 tic optimization. Using high-performance computing (HPC) and large-scale m
 olecular dynamics (MD) simulations, we develop and validate reproducible w
 orkflows for biomimetic material design. Carbonic anhydrase (CA), a metall
 oenzyme that catalyzes reversible CO2 hydration, serves as the model syste
 m due to its high catalytic efficiency and well-characterized mechanism. W
 e evaluate CA structure and dynamics across pH, temperature, and immobiliz
 ation conditions relevant to industrial settings and benchmark simulations
  against experimental secondary-structure signatures and residue-level fle
 xibility trends. These results demonstrate how HPC enables high-throughput
 , experimentally grounded screening of complex enzyme–surface systems, sup
 porting scalable CA-based strategies for sustainable CO2 mitigation.\n\n
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