Andrew C. Simmonett

According to our database, Andrew C. Simmonett authored at least 6 papers between 2011 and 2023.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2023

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, 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

CoRR, 2023

2021

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

2017

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, Vijay S. Pande

PLoS Comput. Biol., 2017

2016

Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and p<i>K</i> _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

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, 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

2011

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