Electrostatic multipole representation of a polypeptide chain: An algorithm for simulation of polypeptide properties. - Rohit V. Pappu; William J. Schneller; David L. Weaver (J. Comput. Chem., 1996)

Exploring the similarities between potential smoothing and simulated annealing. - Reece K. Hart; Rohit V. Pappu; Jay W. Ponder (J. Comput. Chem., 2000)

ABSINTH: A new continuum solvation model for simulations of polypeptides in aqueous solutions. - Andreas Vitalis; Rohit V. Pappu (J. Comput. Chem., 2009)

Exact recording of Metropolis-Hastings-class Monte Carlo simulations using one bit per sample. - Albert H. Mao; Rohit V. Pappu (Comput. Phys. Commun., 2011)

NanoParticle Ontology for cancer nanotechnology research. - Dennis G. Thomas; Rohit V. Pappu; Nathan A. Baker (J. Biomed. Informatics, 2011)

LASSI: A lattice model for simulating phase transitions of multivalent proteins. - Jeong-Mo Choi; Furqan Dar; Rohit V. Pappu (PLoS Comput. Biol., 2019)