From acetylene complexes to vinylidene structures: The GeC2H2 system. - Qiang Hao; Andrew C. Simmonett; Yukio Yamaguchi; De-Cai Fang; Henry F. Schaefer III (J. Comput. Chem., 2011)

Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge. - Gerhard König; Frank C. Pickard IV; Jing Huang 004; Andrew C. Simmonett; Florentina Tofoleanu; Juyong Lee; Pavlo O. Dral; Samarjeet Prasad; Michael R. Jones; Yihan Shao; Walter Thiel; Bernard R. Brooks (J. Comput. Aided Mol. Des., 2016)

Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections. - Frank C. Pickard IV; Gerhard König; Florentina Tofoleanu; Juyong Lee; Andrew C. Simmonett; Yihan Shao; Jay W. Ponder; Bernard R. Brooks (J. Comput. Aided Mol. Des., 2016)

OpenMM 7: Rapid development of high performance algorithms for molecular dynamics. - Peter K. Eastman; Jason M. Swails; John D. Chodera; Robert McGibbon; Yutong Zhao; Kyle Beauchamp; Lee-Ping Wang; Andrew C. Simmonett; Matthew P. Harrigan; Chaya D. Stern; Rafal P. Wiewiora; Bernard R. Brooks; et al. (PLoS Comput. Biol., 2017)

The Extended Eighth-Shell method for periodic boundary conditions with rotational symmetry. - Samarjeet Prasad; Andrew C. Simmonett; Rubén Meana-Pañeda; Bernard R. Brooks (J. Comput. Chem., 2021)

OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials. - Peter K. Eastman; Raimondas Galvelis; Raúl P. Peláez; Charlles R. A. Abreu; Stephen E. Farr; Emilio Gallicchio; Anton Gorenko; Michael M. Henry; Frank Hu; Jing Huang 004; Andreas Krämer; Julien Michel; et al. (CoRR, 2023)