| QUBEKit: Automating the derivation of force field parameters from quantum mechanics JT Horton, AEA Allen, LS Dodda, DJ Cole Journal of chemical information and modeling 59 (4), 1366-1381, 2019 | 113 | 2019 |
| 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 | 104 | 2023 |
| Spice, a dataset of drug-like molecules and peptides for training machine learning potentials P Eastman, PK Behara, DL Dotson, R Galvelis, JE Herr, JT Horton, Y Mao, ... Scientific Data 10 (1), 11, 2023 | 101 | 2023 |
| MACE-OFF23: Transferable machine learning force fields for organic molecules DP Kovács, JH Moore, NJ Browning, I Batatia, JT Horton, V Kapil, WC Witt, ... arXiv preprint arXiv:2312.15211, 2023 | 52 | 2023 |
| Quantum chemistry common driver and databases (QCDB) and quantum chemistry engine (QCEngine): Automation and interoperability among computational chemistry programs DGA Smith, AT Lolinco, ZL Glick, J Lee, A Alenaizan, TA Barnes, ... The Journal of chemical physics 155 (20), 2021 | 40 | 2021 |
| 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 | 36 | 2022 |
| The future of force fields in computer-aided drug design DJ Cole, JT Horton, L Nelson, V Kurdekar Future Medicinal Chemistry 11 (18), 2359-2363, 2019 | 26 | 2019 |
| MACE-OFF23: Transferable Machine Learning Force Fields for Organic Molecules (2023) DP Kovács, JH Moore, NJ Browning, I Batatia, JT Horton, V Kapil, WC Witt, ... arXiv preprint arXiv:2312.15211, 0 | 20 | |
| Collaborative assessment of molecular geometries and energies from the Open Force Field L D’Amore, DF Hahn, DL Dotson, JT Horton, J Anwar, I Craig, T Fox, ... Journal of chemical information and modeling 62 (23), 6094-6104, 2022 | 14 | 2022 |
| Exploration and validation of force field design protocols through QM-to-MM mapping C Ringrose, JT Horton, LP Wang, DJ Cole Physical Chemistry Chemical Physics 24 (28), 17014-17027, 2022 | 13 | 2022 |
| 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 | 11 | 2023 |
| Modeling molecular emitters in organic light-emitting diodes with the quantum mechanical bespoke force field L Yang, JT Horton, MC Payne, TJ Penfold, DJ Cole Journal of Chemical Theory and Computation 17 (8), 5021-5033, 2021 | 11 | 2021 |
| Modelling flexible protein–ligand binding in p38α MAP kinase using the QUBE force field JT Horton, AEA Allen, DJ Cole Chemical Communications 56 (6), 932-935, 2020 | 10 | 2020 |
| An open-source molecular builder and free energy preparation workflow MK Bieniek, B Cree, R Pirie, JT Horton, NJ Tatum, DJ Cole Communications chemistry 5 (1), 136, 2022 | 9 | 2022 |
| Implementation of the QUBE force field in SOMD for high-throughput alchemical free-energy calculations L Nelson, S Bariami, C Ringrose, JT Horton, V Kurdekar, ASJS Mey, ... Journal of Chemical Information and Modeling 61 (5), 2124-2130, 2021 | 8 | 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 | 7 | 2024 |
| 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 |
| MACE-OFF23: Transferable Machine Learning Force Fields for Organic Molecules D Péter Kovács, JH Moore, NJ Browning, I Batatia, JT Horton, V Kapil, ... arXiv e-prints, arXiv: 2312.15211, 2023 | 1 | 2023 |
| Research data supporting" MACE-OFF23" H Moore, DP Kovacs, NJ Browning, I Batatia, JT Horton, V Kapil, W Witt, ... | | 2024 |
| Development and benchmarking of a self-consistent force field for proteins and small molecules from open force field CE Cavender, PK Behara, DL Dotson, AJ Friedman, T Gokey, JT Horton, ... Biophysical Journal 123 (3), 421a, 2024 | | 2024 |
Daniel J ColeNewcastle UniversityVerified email at ncl.ac.uk
