Implementation of TPS+U in OpenMM to compute the rate of isomerization of alanine dipeptide as a function of distance from the air-water interface. This work lead to the publication of:
Singh, A. N., & Limmer, D. T. (2022). Peptide Isomerization is Suppressed at the Air–Water Interface. The Journal of Physical Chemistry Letters, 13, 574-579. (arxiv link)