| Development and benchmarking of open force field v1. 0.0—the parsley small-molecule force field Y Qiu, DGA Smith, S Boothroyd, H Jang, DF Hahn, J Wagner, CC Bannan, ... Journal of chemical theory and computation 17 (10), 6262-6280, 2021 | 138 | 2021 |
| Development and benchmarking of open force field 2.0. 0: the Sage small molecule force field S Boothroyd, PK Behara, OC Madin, DF Hahn, H Jang, V Gapsys, ... Journal of chemical theory and computation 19 (11), 3251-3275, 2023 | 88 | 2023 |
| Why do some molecules form hydrates or solvates? S Boothroyd, A Kerridge, A Broo, D Buttar, J Anwar Crystal Growth & Design 18 (3), 1903-1908, 2018 | 63 | 2018 |
| Solubility prediction from first principles: a density of states approach S Boothroyd, A Kerridge, A Broo, D Buttar, J Anwar Physical Chemistry Chemical Physics 20 (32), 20981-20987, 2018 | 35 | 2018 |
| Open force field BespokeFit: automating bespoke torsion parametrization at scale JT Horton, S Boothroyd, J Wagner, JA Mitchell, T Gokey, DL Dotson, ... Journal of chemical information and modeling 62 (22), 5622-5633, 2022 | 33 | 2022 |
| Open force field evaluator: An automated, efficient, and scalable framework for the estimation of physical properties from molecular simulation S Boothroyd, LP Wang, DL Mobley, JD Chodera, MR Shirts Journal of chemical theory and computation 18 (6), 3566-3576, 2022 | 30 | 2022 |
| Improving Force Field Accuracy by Training against Condensed-Phase Mixture Properties S Boothroyd, OC Madin, DL Mobley, LP Wang, JD Chodera, MR Shirts Journal of chemical theory and computation 18 (6), 3577-3592, 2022 | 18 | 2022 |
| Bayesian-inference-driven model parametrization and model selection for 2CLJQ fluid models OC Madin, S Boothroyd, RA Messerly, J Fass, JD Chodera, MR Shirts Journal of chemical information and modeling 62 (4), 874-889, 2022 | 14 | 2022 |
| openforcefield/openff-forcefields: Version 2.0. 0 J Wagner, M Thompson, D Dotson, H Jang, S Boothroyd, ... Sage, 2021 | 11 | 2021 |
| A transferable double exponential potential for condensed phase simulations of small molecules JT Horton, S Boothroyd, PK Behara, DL Mobley, DJ Cole Digital Discovery 2 (4), 1178-1187, 2023 | 10 | 2023 |
| Solubility prediction for a soluble organic molecule via chemical potentials from density of states S Boothroyd, J Anwar The Journal of Chemical Physics 151 (18), 2019 | 7 | 2019 |
| openforcefield/openff-forcefields, version 2.0. 0 ″Sage ″ J Wagner, M Thompson, D Dotson, SB Hyejang, S Boothroyd, ... Zenodo, 2021 | 6 | 2021 |
| Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force Fields PK Behara, H Jang, JT Horton, T Gokey, DL Dotson, S Boothroyd, ... The Journal of Physical Chemistry B 128 (32), 7888-7902, 2024 | 4 | 2024 |
| Tuning Potential Functions to Host–Guest Binding Data J Setiadi, S Boothroyd, DR Slochower, DL Dotson, MW Thompson, ... Journal of Chemical Theory and Computation 20 (1), 239-252, 2023 | 4 | 2023 |
| Development and benchmarking of an open, self-consistent force field for proteins and small molecules from the open force field initiative CE Cavender, PK Behara, S Boothroyd, DL Dotson, JT Horton, JA Mitchell, ... Biophysical Journal 122 (3), 421a, 2023 | 3 | 2023 |
| Conceptual, self-assembling graphene nanocontainers S Boothroyd, J Anwar Nanoscale 7 (28), 12104-12108, 2015 | 3 | 2015 |
| physical_validation: A Python package to assess the physical validity of molecular simulation results PT Merz, WT Hsu, MW Thompson, S Boothroyd, CC Walker, MR Shirts Journal of open source software 7 (69), 2022 | 1 | 2022 |
| STORMM: Structure and topology replica molecular mechanics for chemical simulations DS Cerutti, R Wiewiora, S Boothroyd, W Sherman The Journal of Chemical Physics 161 (3), 2024 | | 2024 |
| Fast, conformation-independent charges with graph convolutional networks L Wang, S Boothroyd, JT Horton, MW Thompson, MR Shirts, DJ Cole, ... Biophysical journal 122 (3), 36a, 2023 | | 2023 |
| Building an open, self-consistent force field for biopolymers and small molecules with the open force field initiative infrastructure CE Cavender, PK Behara, S Boothroyd, DL Dotson, IJ Pulido, ... Biophysical Journal 121 (3), 272a, 2022 | | 2022 |