Polymodal allosteric regulation of Type 1 Serine/Threonine Kinase Receptors via a conserved electrostatic lock. - Wesley M. Botello-Smith; Abdelaziz Alsamarah; Payal Chatterjee; Chen Xie; Jerome J. Lacroix; Jijun Hao; Yun Lyna Luo (PLoS Comput. Biol., 2017)

Ranking Reversible Covalent Drugs: From Free Energy Perturbation to Fragment Docking. - Han Zhang 028; Wenjuan Jiang; Payal Chatterjee; Yun Lyna Luo (J. Chem. Inf. Model., 2019)

CHARMM-GUI Drude prepper for molecular dynamics simulation using the classical Drude polarizable force field. - Abhishek A. Kognole; Jumin Lee; Sang-Jun Park; Sunhwan Jo; Payal Chatterjee; Justin A. Lemkul; Jing Huang 004; Alexander D. MacKerell Jr.; Wonpil Im (J. Comput. Chem., 2022)