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DTSTAMP:20250822T115808Z
LOCATION:Campussaal - Plenary Room
DTSTART;TZID=Europe/Stockholm:20250617T103000
DTEND;TZID=Europe/Stockholm:20250617T110000
UID:submissions.pasc-conference.org_PASC25_sess150_posC106@linklings.com
SUMMARY:ACMP01 - Designing Biomimetic Materials for Carbon Capture: Levera
 ging High-Performance Computing for Large-Scale Molecular Dynamics Simulat
 ions to Advance Sustainable Solutions
DESCRIPTION:Merve Fedai and Yaroslava Yingling (North Carolina State Unive
 rsity)\n\nSustainable carbon capture and greenhouse gas mitigation demand 
 innovative strategies that harness biomolecular functions and integrate th
 em into existing technologies. Enzyme-based systems offer a promising solu
 tion for sustainable CO₂ capture, yet their industrial adoption is limited
  by limited stability under harsh industrial conditions and the complexity
  of experimental optimization. Leveraging high-performance computing and l
 arge-scale molecular dynamics simulations, this study explores the design 
 and behavior of biomimetic materials under diverse conditions, providing m
 olecular insights to overcome these limitations. Carbonic anhydrase (CA), 
 a ubiquitous metalloenzyme that efficiently converts CO₂ to bicarbonate—a 
 fundamental physiological process in most living organisms—was selected as
  a model system for its remarkable catalytic performance and well-studied 
 mechanism. Our sequence- and structure-based analyses uncovered critical f
 actors such as pH, salt concentration, orientations and interactions of im
 mobilized enzyme on surfaces. These insights, including the enzyme’s perfo
 rmance at variable pH, enabled the identification of strategies to improve
  catalytic efficiency and durability. By integrating these computational i
 nsights with experimental validation, this work establishes a foundation f
 or robust, scalable CA-based systems for sustainable CO₂ capture, advancin
 g global efforts to mitigate greenhouse gas emissions.\n\nSession Chair: D
 avid Moxey (King's College London)\n\n
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