On the fly estimation of host-guest binding free energies using the movable type method: participation in the SAMPL5 blind challenge. - Nupur Bansal; Zheng Zheng 002; David S. Cerutti; Kenneth M. Merz Jr. (J. Comput. Aided Mol. Des., 2017)

Detailed potential of mean force studies on host-guest systems from the SAMPL6 challenge. - Lin Frank Song; Nupur Bansal; Zheng Zheng 002; Kenneth M. Merz Jr. (J. Comput. Aided Mol. Des., 2018)