Infinite switch simulated tempering in force (FISST).
@article{Hartmann2020InfiniteSS, title={Infinite switch simulated tempering in force (FISST).}, author={Michael J. Hartmann and Yuvraj Singh and Eric Vanden-Eijnden and Glen M. Hocky}, journal={The Journal of chemical physics}, year={2020}, volume={152 24}, pages={ 244120 } }
Many proteins in cells are capable of sensing and responding to piconewton-scale forces, a regime in which conformational changes are small but significant for biological processes. In order to efficiently and effectively sample the response of these proteins to small forces, enhanced sampling techniques will be required. In this work, we derive, implement, and evaluate an efficient method to simultaneously sample the result of applying any constant pulling force within a specified range to a…
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