Steps towards understanding water-responsiveness

Travis Hesketh, Tell Tuttle

Research output: Contribution to conferencePoster

23 Downloads (Pure)

Abstract

Water responsive materials dramatically alter their size or shape in response to changes in the humidity of their environment, with promising applications in energy storage, soft robotics, and wearable technology. In spite of these potential applications, our understanding of the mechanisms underpinning this key property is poor. Self-assembled tripeptides that exhibit water-responsiveness, due to their simple and highly-tunable structures, could provide us with an excellent test system to probe these interactions on a molecular level. Using fully-atomistic molecular dynamics simulations, we investigate the water responsive tripeptide HYF, noting that hydrogen bonding site occupation is higher at lower humidity levels, causing strengthening of interactions between peptide and water, and leading to contraction of the water channel. We believe that our results, supported by experimental findings, provide some insight into a general mechanism for water responsiveness.
Original languageEnglish
Number of pages1
Publication statusPublished - 26 Jun 2019
EventScotCHEM Computational Chemistry Symposium - Heriot-Watt University, Edinburgh, United Kingdom
Duration: 26 Jun 201926 Jun 2019

Conference

ConferenceScotCHEM Computational Chemistry Symposium
CountryUnited Kingdom
CityEdinburgh
Period26/06/1926/06/19

Keywords

  • peptide
  • molecular dynamics
  • materials and computational chemistry
  • chemistry
  • self-assembly
  • water responsive
  • hydrogen bonding

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