Andrew C. Simmonett

Publication Activity (10 Years)

Years Active: 2011-2023
Publications (10 Years): 5

Top Topics

Potential Functions

Machine Learning

Molecular Dynamics

Top Venues

J. Comput. Aided Mol. Des.

J. Comput. Chem.

PLoS Comput. Biol.

Publications

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, Andreas Krämer, Julien Michel, Joshua A. Mitchell, Vijay S. Pande, João P. G. L. M. Rodrigues, Jaime Rodríguez-Guerra, Andrew C. Simmonett, Jason M. Swails, Ivy Zhang, John D. Chodera, Gianni De Fabritiis, Thomas E. Markland
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials. CoRR (2023)
Samarjeet Prasad, Andrew C. Simmonett, Rubén Meana-Pañeda, Bernard R. Brooks
The Extended Eighth-Shell method for periodic boundary conditions with rotational symmetry. J. Comput. Chem. 42 (19) (2021)
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, Vijay S. Pande
OpenMM 7: Rapid development of high performance algorithms for molecular dynamics. PLoS Comput. Biol. 13 (7) (2017)
Gerhard König, Frank C. Pickard IV, Jing Huang, Andrew C. Simmonett, Florentina Tofoleanu, Juyong Lee, Pavlo O. Dral, Samarjeet Prasad, Michael R. Jones, Yihan Shao, Walter Thiel, Bernard R. Brooks
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. J. Comput. Aided Mol. Des. 30 (11) (2016)
Frank C. Pickard IV, Gerhard König, Florentina Tofoleanu, Juyong Lee, Andrew C. Simmonett, Yihan Shao, Jay W. Ponder, Bernard R. Brooks
corrections. J. Comput. Aided Mol. Des. 30 (11) (2016)
Qiang Hao, Andrew C. Simmonett, Yukio Yamaguchi, De-Cai Fang, Henry F. Schaefer III
system. J. Comput. Chem. 32 (1) (2011)