Steps towards understanding water-responsiveness

Research output: Contribution to conferencePoster

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.

Conference

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

Fingerprint

Water
Atmospheric humidity
Aquaporins
Energy storage
Molecular dynamics
Hydrogen bonds
Robotics
Peptides
Computer simulation
Wearable technology

Keywords

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

Cite this

Hesketh, T., & Tuttle, T. (2019). Steps towards understanding water-responsiveness. Poster session presented at ScotCHEM Computational Chemistry Symposium, Edinburgh, United Kingdom.
Hesketh, Travis ; Tuttle, Tell. / Steps towards understanding water-responsiveness. Poster session presented at ScotCHEM Computational Chemistry Symposium, Edinburgh, United Kingdom.1 p.
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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.",
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author = "Travis Hesketh and Tell Tuttle",
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Hesketh, T & Tuttle, T 2019, 'Steps towards understanding water-responsiveness' ScotCHEM Computational Chemistry Symposium, Edinburgh, United Kingdom, 26/06/19 - 26/06/19, .

Steps towards understanding water-responsiveness. / Hesketh, Travis; Tuttle, Tell.

2019. Poster session presented at ScotCHEM Computational Chemistry Symposium, Edinburgh, United Kingdom.

Research output: Contribution to conferencePoster

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T1 - Steps towards understanding water-responsiveness

AU - Hesketh, Travis

AU - Tuttle, Tell

PY - 2019/6/26

Y1 - 2019/6/26

N2 - 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.

AB - 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.

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KW - molecular dynamics

KW - materials and computational chemistry

KW - chemistry

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KW - hydrogen bonding

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M3 - Poster

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Hesketh T, Tuttle T. Steps towards understanding water-responsiveness. 2019. Poster session presented at ScotCHEM Computational Chemistry Symposium, Edinburgh, United Kingdom.