Abstract
| Original language | English |
|---|---|
| Number of pages | 1 |
| Publication status | Published - 26 Jun 2019 |
| Event | ScotCHEM Computational Chemistry Symposium - Heriot-Watt University, Edinburgh, United Kingdom Duration: 26 Jun 2019 → 26 Jun 2019 |
Conference
| Conference | ScotCHEM Computational Chemistry Symposium |
|---|---|
| Country | United Kingdom |
| City | Edinburgh |
| Period | 26/06/19 → 26/06/19 |
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Keywords
- peptide
- molecular dynamics
- materials and computational chemistry
- chemistry
- self-assembly
- water responsive
- hydrogen bonding
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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 conference › Poster
TY - CONF
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.
KW - peptide
KW - molecular dynamics
KW - materials and computational chemistry
KW - chemistry
KW - self-assembly
KW - water responsive
KW - hydrogen bonding
UR - https://www.scotchem.ac.uk/computational-chemistry-symposia/
M3 - Poster
ER -