Polarizable empirical force field for nitrogen-containing heteroaromatic compounds based on the classical Drude oscillator. - Pedro E. M. Lopes; Guillaume Lamoureux; Alexander D. MacKerell Jr. (J. Comput. Chem., 2009)

CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields. - Kenno Vanommeslaeghe; Elizabeth Hatcher; Chayan Acharya; Sibsankar Kundu; Shijun Zhong; Jihyun Shim; Eva Darian; Olgun Guvench; Pedro E. M. Lopes; Igor Vorobyov; Alexander D. MacKerell Jr. (J. Comput. Chem., 2010)

Intrinsic Energy Landscapes of Amino Acid Side-Chains. - Xiao Zhu; Pedro E. M. Lopes; Jihyun Shim; Alexander D. MacKerell Jr. (J. Chem. Inf. Model., 2012)

Correction to Intrinsic Energy Landscapes of Amino Acid Side-Chains. - Xiao Zhu; Pedro E. M. Lopes; Jihyun Shim; Alexander D. MacKerell Jr. (J. Chem. Inf. Model., 2012)

Impact of Ribosomal Modification on the Binding of the Antibiotic Telithromycin Using a Combined Grand Canonical Monte Carlo/Molecular Dynamics Simulation Approach. - Meagan C. Small; Pedro E. M. Lopes; Rodrigo B. Andrade; Alexander D. MacKerell Jr. (PLoS Comput. Biol., 2013)

Polarizable Force Field for Molecular Ions Based on the Classical Drude Oscillator. - Fang-Yu Lin; Pedro E. M. Lopes; Edward Harder; Benoît Roux; Alexander D. MacKerell Jr. (J. Chem. Inf. Model., 2018)