- Molecular walkers. Motor proteins play an important role in many biological processes and have inspired synthetic analogues that act as nanorobots. Several students and I have been developing mesoscopic models for molecular walkers that capture important aspects of the physical system while being simple enough to simulate efficiently. We are currently extending our research to investigate the effects of complex environments (crowding).
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- Biological molecules in temperature gradients. Thermophoresis is an analytical technique to probe interactions and ligand binding of biomolecules. We have been developing theoretical and computational methods to investigate the response of biomolecules to temperature gradients (the Soret effect) with the goal of reaching a better understanding of the processes involved and aid in the interpretation of experimental data. This is part of a long-standing collaboration with the group of Simone Wiegand at the Research Center in Juelich, Germany.
- Transitions of chain molecules. Chain molecules change their conformations in response to changes in temperature, solvent conditions, or surface interactions and some of these transformations are the finite-size analogue of phase transitions. My collaborators and I have been investigating transitions of single chain molecules with simulations that generate the density of states and thereby allow a detailed examination of the character of the transition and its long-chain limit.
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- Simulations of piano notes. Digital audio workstations are a popular tool for creating music. My students and I have been investigating with simulations of a piano, how simultaneously played piano notes differ from notes recorded separately and combined by software.
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