Lead optimization mapper: automating free energy calculations for lead optimization. - Shuai Liu; Yujie Wu; Teng Lin; Robert Abel; Jonathan P. Redmann; Christopher M. Summa; Vivian R. Jaber; Nathan M. Lim; David L. Mobley (J. Comput. Aided Mol. Des., 2013)

Blind prediction of HIV integrase binding from the SAMPL4 challenge. - David L. Mobley; Shuai Liu; Nathan M. Lim; Karisa L. Wymer; Alexander L. Perryman; Stefano Forli; Nan-Jie Deng; Justin Su; Kim Branson; Arthur J. Olson (J. Comput. Aided Mol. Des., 2014)

Blind prediction of solvation free energies from the SAMPL4 challenge. - David L. Mobley; Karisa L. Wymer; Nathan M. Lim; J. Peter Guthrie (J. Comput. Aided Mol. Des., 2014)

Molecular simulations and binding free energy calculations for drug discovery - Nathan M. Lim (2019)

Enhancing water sampling of buried binding sites using nonequilibrium candidate Monte Carlo. - Teresa Danielle Bergazin; Ido Y. Ben-Shalom; Nathan M. Lim; Sam C. Gill; Michael K. Gilson; David L. Mobley (J. Comput. Aided Mol. Des., 2021)