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D

Daniel J. Cole

newcastle university - uk

48H指数
392论文数
8.1K被引数
收录论文 53
发表时间
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Enhancing Electrostatic Embedding for ML/MM Free Energy Calculations增强静电嵌入用于ML/MM自由能计算
errJournal of Chemical Theory and Computation
IF5.5
err2025-11-10
err0
PREAI
errJoão Morado; Kirill Zinovjev; Lester O. Hedges; Daniel J. Cole; Julien Michel
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
Riemannian geometry and molecular similarity II: Kähler quantization黎曼几何与分子相似性 II：凯勒量子化
errPROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
IF3
err2025-10-08
err0
errOAAI
errPirie, Rachael; Hall, Stuart J.; Cole, Daniel J.; Murphy, Thomas
err分享
err收藏
CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13CACHE挑战赛#2：靶向SARS-CoV-2解旋酶Nsp13的RNA位点
errJournal of Chemical Information and Modeling
IF5.3
err2025-06-20
err0
PREAI
errOleksandra Herasymenko; Madhushika Silva; Abd Al-Aziz A. Abu-Saleh; Ayaz Ahmad; Jesus Alvarado-Huayhuaz; Oscar E. A. Arce; Roly J. Armstrong; Cheryl Arrowsmith; Kelly E. Bachta; Hartmut Beck; Denes Berta; Mateusz K. Bieniek; Vincent Blay; Albina Bolotokova; Philip E. Bourne; Marko Breznik; Peter J. Brown; Aaron D. G. Campbell; Emanuele Carosati; Irene Chau; Daniel J. Cole; Ben Cree; Wim Dehaen; Katrin Denzinger; Karina dos Santos Machado; Ian Dunn; Prasannavenkatesh Durai; Kristina Edfeldt; Aled Edwards; Darren Fayne; Daniel Felfoldi; Kallie Friston; Pegah Ghiabi; Elisa Gibson; Judith Günther; Anders Gunnarsson; Alexander Hillisch; Douglas R. Houston; Jan Halborg Jensen; Rachel J. Harding; Kate S. Harris; Laurent Hoffer; Anders Hogner; Joshua T. Horton; Scott Houliston; Judd F. Hultquist; Ashley Hutchinson; John J. Irwin; Marko Jukič; Shubhangi Kandwal; Andrea Karlova; Vittorio L. Katis; Ryan P. Kich; Dmitri Kireev; David Koes; Nicole L. Inniss; Uta Lessel; Sijie Liu; Peter Loppnau; Wei Lu; Sam Martino; Miles McGibbon; Jens Meiler; Akhila Mettu; Sam Money-Kyrle; Rocco Moretti; Yurii S. Moroz; Charuvaka Muvva; Joseph A. Newman; Leon Obendorf; Brooks Paige; Amit Pandit; Keunwan Park; Sumera Perveen; Rachael Pirie; Gennady Poda; Mykola Protopopov; Vera Pütter; Federico Ricci; Natalie J. Roper; Edina Rosta; Margarita Rzhetskaya; Yogesh Sabnis; Karla J. F. Satchell; Frederico Schmitt Kremer; Thomas Scott; Almagul Seitova; Casper Steinmann; Valerij Talagayev; Olga O. Tarkhanova; Natalie J. Tatum; Dakota Treleaven; Adriano Velasque Werhli; W. Patrick Walters; Xiaowen Wang; Jude Wells; Geoffrey Wells; Yvonne Westermaier; Gerhard Wolber; Lars Wortmann; Jixian Zhang; Zheng Zhao; Shuangjia Zheng; Matthieu Schapira
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Active learning driven prioritisation of compounds from on-demand libraries targeting the SARS-CoV-2 main protease
errDIGITAL DISCOVERY
IF5.6
err2025-01-01
err0
errOAAI
errCree, Ben; Bieniek, Mateusz K.; Amin, Siddique; Kawamura, Akane; Cole, Daniel J.
err分享
err收藏
Robust Automated Truncation Point Selection for Molecular Simulations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-12-23
err0
errOAAI
errClark, Finlay; Cole, Daniel J.; Michel, Julien
err分享
err收藏
Automated Adaptive Absolute Binding Free Energy Calculations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-09-10
err6
errOAAI
errClark, Finlay; Robb, Graeme R.; Cole, Daniel J.; Michel, Julien
err分享
err收藏
An analysis of the physicochemical properties of oral drugs from 2000 to 2022
errRSC MEDICINAL CHEMISTRY
IF3.6
err2024-01-01
err1
errOAAI
errPirie, Rachael; Stanway-Gordon, Harriet A.; Stewart, Hannah L.; Wilson, Kirsty L.; Patton, Summer; Tyerman, Jack; Cole, Daniel J.; Fowler, Katherine; Waring, Michael J.
err分享
err收藏
Comparison of Receptor-Ligand Restraint Schemes for Alchemical Absolute Binding Free Energy Calculations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-06-07
err16
errOAAI
errClark, Finlay; Robb, Graeme; Cole, Daniel J.; Michel, Julien
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.
err分享
err收藏
Dark matter-electron interactions in materials beyond the dark photon model暗光子模型以外的材料中的暗物质-电子相互作用
errJOURNAL OF COSMOLOGY AND ASTROPARTICLE PHYSICS
IF5.9
err2023-03-27
err11
errOAAI
errCatena, Riccardo; Cole, Daniel; Emken, Timon; Matas, Marek; Spaldin, Nicola; Tarantino, Walter; Urdshals, Einar
err分享
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What is the Optimal Dipole Moment for Nonpolarizable Models of Liquids?
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-02-24
err8
errOAAI
errJorge, Miguel; Barrera, Maria Cecilia; Milne, Andrew W.; Ringrose, Chris; Cole, Daniel J.
err分享
err收藏
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.
err分享
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.
err分享
err收藏
An open-source molecular builder and free energy preparation workflow
errCOMMUNICATIONS CHEMISTRY
IF6.2
err2022-10-27
err7
errOAAI
errBieniek, Mateusz K.; Ben Cree; Pirie, Rachael; Horton, Joshua T.; Tatum, Natalie J.; Cole, Daniel J.
err分享
err收藏
Linear Atomic Cluster Expansion Force Fields for Organic Molecules: Beyond RMSE
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2021-11-04
err88
errOAAI
errKovacs, David Peter; van der Oord, Cas; Kucera, Jiri; Allen, Alice E. A.; Cole, Daniel J.; Ortner, Christoph; Csanyi, Gabor
err分享
err收藏
Modeling Molecular Emitters in Organic Light-Emitting Diodes with the Quantum Mechanical Bespoke Force Field
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2021-07-15
err7
errOAAI
errYang, Lupeng; Horton, Joshua T.; Payne, Michael C.; Penfold, Thomas J.; Cole, Daniel J.
err分享
err收藏
Implementation of the QUBE Force Field in SOMD for High-Throughput Alchemical Free-Energy Calculations
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2021-04-22
err6
errOAAI
errNelson, Lauren; Bariami, Sofia; Ringrose, Chris; Horton, Joshua T.; Kurdekar, Vadiraj; Mey, Antonia S. J. S.; Michel, Julien; Cole, Daniel J.
err分享
err收藏
ONETEP plus TOSCAM: Uniting Dynamical Mean Field Theory and Linear-Scaling Density Functional Theory
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2020-05-20
err2
errOAAI
errLinscott, Edward B.; Cole, Daniel J.; Hine, Nicholas D. M.; Payne, Michael C.; Weber, Cedric
err分享
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The ONETEP linear-scaling density functional theory program
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-05-06
err127
errOAAI
errPrentice, Joseph C. A.; Aarons, Jolyon; Womack, James C.; Allen, Alice E. A.; Andrinopoulos, Lampros; Anton, Lucian; Bell, Robert A.; Bhandari, Arihant; Bramley, Gabriel A.; Charlton, Robert J.; Clements, Rebecca J.; Cole, Daniel J.; Constantinescu, Gabriel; Corsetti, Fabiano; Dubois, Simon M-M; Duff, Kevin K. B.; Escartn, Jose Mara; Greco, Andrea; Hill, Quintin; Lee, Louis P.; Linscott, Edward; O'Regan, David D.; Phipps, Maximillian J. S.; Ratcliff, Laura E.; Serrano, Alvaro Ruiz; Tait, Edward W.; Teobaldi, Gilberto; Vitale, Valerio; Yeung, Nelson; Zuehlsdorff, Tim J.; Dziedzic, Jacek; Haynes, Peter D.; Hine, Nicholas D. M.; Mostofi, Arash A.; Payne, Mike C.; Skylaris, Chris-Kriton
err分享
err收藏

研究方向

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