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Discovery of SARS-CoV-2 Mpro peptide inhibitors from modelling substrate and ligand binding.
Chem Sci. 2021 Sep 6;12(41):13686-13703. doi: 10.1039/d1sc03628a. eCollection 2021 Oct 27.
Chem Sci. 2021.
PMID: 34760153
Free PMC article.
A transferable active-learning strategy for reactive molecular force fields.
Young TA, Johnston-Wood T, Deringer VL, Duarte F.
Young TA, et al. Among authors: johnston wood t.
Chem Sci. 2021 Jul 5;12(32):10944-10955. doi: 10.1039/d1sc01825f. eCollection 2021 Aug 18.
Chem Sci. 2021.
PMID: 34476072
Free PMC article.
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Reaction dynamics of Diels-Alder reactions from machine learned potentials.
Young TA, Johnston-Wood T, Zhang H, Duarte F.
Young TA, et al. Among authors: johnston wood t.
Phys Chem Chem Phys. 2022 Sep 14;24(35):20820-20827. doi: 10.1039/d2cp02978b.
Phys Chem Chem Phys. 2022.
PMID: 36004770
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CHARMM-DYES: Parameterization of Fluorescent Dyes for Use with the CHARMM Force Field.
Shaw RA, Johnston-Wood T, Ambrose B, Craggs TD, Hill JG.
Shaw RA, et al. Among authors: johnston wood t.
J Chem Theory Comput. 2020 Dec 8;16(12):7817-7824. doi: 10.1021/acs.jctc.0c00721. Epub 2020 Nov 23.
J Chem Theory Comput. 2020.
PMID: 33226216
Free article.
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