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Simon Boothroyd
Simon Boothroyd
Genesis Therapeutics
Verified email at genesistherapeutics.ai
Title
Cited by
Cited by
Year
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
1262021
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
632023
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
622018
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
332018
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
292022
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
262022
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
182022
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
142022
openforcefield/openff-forcefields: Version 2.0. 0
J Wagner, M Thompson, D Dotson, H Jang, S Boothroyd, ...
Sage, 2021
112021
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
72023
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
72019
openforcefield/openff-forcefields, version 2.0. 0 ″Sage ″
J Wagner, M Thompson, D Dotson, SB Hyejang, S Boothroyd, ...
Zenodo, 2021
62021
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
32023
Conceptual, self-assembling graphene nanocontainers
S Boothroyd, J Anwar
Nanoscale 7 (28), 12104-12108, 2015
32015
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
22023
Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force Fields
PK Behara, H Jang, J Horton, T Gokey, D Dotson, S Boothroyd, C Bayly, ...
12024
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
12022
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
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