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Simon Boothroyd

Boothroyd Scientific Consulting Ltd.

18H指数
98论文数
1.3K被引数
收录论文 14
发表时间
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Developing and Benchmarking Sage 2.3.0 with the AshGC Neural Network Charge Model开发与基准测试Sage 2.3.0及其AshGC神经网络电荷模型
errJournal of Chemical Theory and Computation
IF5.5
err2026-04-20
err0
errOAAI
errLily Wang; Irfan Alibay; Pavan Kumar Behara; Simon Boothroyd; Chapin E. Cavender; Joshua T. Horton; Alexandra R. McIsaac; Ashley Mitchell; Barbara Morales; Matthew W. Thompson; Jeffrey R. Wagner; Brent R. Westbrook; Christopher I. Bayly; John D. Chodera; Daniel J. Cole; James R. B. Eastwood; Michael R. Shirts; David L. Mobley
err分享
err收藏
A Graph Neural Network Charge Model Targeting Accurate Electrostatic Properties of Organic Molecules一种针对有机分子精确静电特性的图神经网络电荷模型
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-11-01
err0
PREAI
errAdams, Charlie; Horton, Joshua T.; Wang, Lily; Boothroyd, Simon; Mobley, David L.; Wright, David W.; Cole, Daniel J.
err分享
err收藏
STORMM: Structure and topology replica molecular mechanics for chemical simulations
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-07-15
err0
errOAAI
errCerutti, David S.; Wiewiora, Rafal; Boothroyd, Simon; Sherman, Woody
err分享
err收藏
Tuning Potential Functions to Host-Guest Binding Data
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-12-26
err4
PREAI
errSetiadi, Jeffry; Boothroyd, Simon; Slochower, David R.; Dotson, David L.; Thompson, Matthew W.; Wagner, Jeffrey R.; Wang, Lee-Ping; Gilson, Michael K.
err分享
err收藏
Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field开放力场2.0.0的开发和基准测试: Sage小分子力场
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-05-11
err76
errOAAI
errBoothroyd, Simon; Behara, Pavan Kumar; Madin, Owen C.; Hahn, David F.; Jang, Hyesu; Gapsys, Vytautas; Wagner, Jeffrey R.; Horton, Joshua T.; Dotson, David L.; Thompson, Matthew W.; Maat, Jessica; Gokey, Trevor; Wang, Lee-Ping; Cole, Daniel J.; Gilson, Michael K.; Chodera, John D.; Bayly, Christopher I.; Shirts, Michael R.; Mobley, David L.
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A transferable double exponential potential for condensed phase simulations of small molecules
errDIGITAL DISCOVERY
IF5.6
err2023-01-01
err8
errOAAI
errHorton, Joshua T.; Boothroyd, Simon; Behara, Pavan Kumar; Mobley, David L.; Cole, Daniel J.
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err收藏
Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2022-11-09
err28
errOAAI
errHorton, Joshua T.; Boothroyd, Simon; Wagner, Jeffrey; Mitchell, Joshua A.; Gokey, Trevor; Dotson, David L.; Behara, Pavan Kumar; Ramaswamy, Venkata Krishnan; Mackey, Mark; Chodera, John D.; Anwar, Jamshed; Mobley, David L.; Cole, Daniel J.
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Improving Force Field Accuracy by Training against Condensed-Phase Mixture Properties
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2022-05-09
err14
errOAAI
errBoothroyd, Simon; Madin, Owen C.; Mobley, David L.; Wang, Lee-Ping; Chodera, John D.; Shirts, Michael R.
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Open Force Field Evaluator: An Automated, Efficient, and Scalable Framework for the Estimation of Physical Properties from Molecular Simulation
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2022-05-04
err22
errOAAI
errBoothroyd, Simon; Wang, Lee-Ping; Mobley, David L.; Chodera, John D.; Shirts, Michael R.
err分享
err收藏
Bayesian-Inference-Driven Model Parametrization and Model Selection for 2CLJQ Fluid Models
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2022-02-07
err10
errOAAI
errMadin, Owen C.; Boothroyd, Simon; Messerly, Richard A.; Fass, Josh; Chodera, John D.; Shirts, Michael R.
err分享
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Development and Benchmarking of Open Force Field v1.0.0-the Parsley Small-Molecule Force Field
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2021-09-22
err93
errOAAI
errQiu, Yudong; Smith, Daniel G. A.; Boothroyd, Simon; Jang, Hyesu; Hahn, David F.; Wagner, Jeffrey; Bannan, Caitlin C.; Gokey, Trevor; Lim, Victoria T.; Stern, Chaya D.; Rizzi, Andrea; Tjanaka, Bryon; Tresadern, Gary; Lucas, Xavier; Shirts, Michael R.; Gilson, Michael K.; Chodera, John D.; Bayly, Christopher, I; Mobley, David L.; Wang, Lee-Ping
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Solubility prediction for a soluble organic molecule via chemical potentials from density of states
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2019-11-14
err7
errOAAI
errBoothroyd, Simon; Anwar, Jamshed
err分享
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Why Do Some Molecules Form Hydrates or Solvates?
errCRYSTAL GROWTH & DESIGN
IF3.4
err2018-02-05
err65
errOAAI
errBoothroyd, Simon; Kerridge, Andy; Broo, Anders; Buttar, David; Anwar, Jamshed
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Conceptual, self-assembling graphene nanocontainers
errNANOSCALE
IF5.1
err2015-01-01
err3
errOAAI
errBoothroyd, Simon; Anwar, Jamshed
err分享
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研究方向

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合作学者
合作期刊
M
Michael K. Gilson
H 指数: 83 · 论文数: 411
J
John D. Chodera
H 指数: 68 · 论文数: 340
D
David L. Mobley
H 指数: 64 · 论文数: 499
W
Woody Sherman
H 指数: 58 · 论文数: 141
D
Daniel J. Cole
H 指数: 48 · 论文数: 392
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