The interactions of water and biomolecules with inorganic surfaces are of considerable interest due to the wide range of applications in materials science, and bio- and nanotechnology. An important goal is to fine-tune these interactions for the control, e.g., of assembly of materials at the nanoscale. Molecular simulations complement the experimental approach and can provide valuable insights into the processes underling molecular recognition. Our research in this area has investigated the quartz-water interface as well as the interactions of amino acid analogues and strong and weak binding peptides with quartz surfaces and carbon nanotubes.
- Notman, R., Oren, E. E., Tamerler, C., Sarikaya, M., Samudrala, R. and Walsh, T. R. (2010) Solution Study of Engineered Quartz Binding Peptides using Replica Exchange Molecular Dynamics, Biomacromolecules 11, 3266 (abstract).
- Oren, E. E., Notman, R., Won, K. I., Evans, J. S., Walsh, T. R., Samudrala, R., Tamerler, C. and Sarikaya, M. (2010) Probing the Molecular Mechanisms of Quartz-Binding Peptides, Langmuir 26, 11003 (abstract).
- Friling, S., Notman, R. and Walsh, T. R. (2010) Probing diameter-selective solubilisation of carbon nanotubes by reversible cyclic peptides using molecular dynamics simulations, Nanoscale 2, 98 (abstract).
- Notman, R. and Walsh, T. R. (2009) Molecular dynamics studies of the interactions of water and amino acid analogs with quartz surfaces, Langmuir 25, 1638 (abstract).