Nguyen Thien Phuc Tu, Siri Williamson, Erin R. Johnson, and Christopher N. Rowley, Journal of Physical Chemistry B 2024, DOI: 10.1021/acs.jpcb.4c02882
Read MoreGraph neural networks for identifying protein-reactive compounds→
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Cano Gil, VH;. Rowley, CN; Digital. Discovery. 2024. https://doi.org/10.1039/D4DD00038B
Read MoreControlling Reactivity and Selectivity in the Mizoroki-Heck Reaction: High Throughput Evaluation of 1,5-Diaza-3,7-diphosphacyclooctane Ligands→
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Eric S. Isbrandt, Devon E. Chapple, Nguyen Thien Phuc Tu, Victoria Dimakos, Anne Marie M. Beardall, Paul D. Boyle, Christopher N. Rowley, Johanna M. Blacquiere, and Stephen G. Newman, Journal of the American Chemical Society 2024, DOI: 10.1021/jacs.3c14612
Read MoreA neural network potential with rigorous treatment of long-range dispersion
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NTP Tu, N Rezajooei, ER Johnson, CN Rowley, Digital Discovery, 2023, 2, 718-727, doi https://doi.org/10.1039/D2DD00150K
Read MoreA kinetic study of thiol addition to N-phenylchloroacetamide
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SK Watt, JG. Charlebois, CN Rowley and JW Keillor Org. Biomol. Chem., 2023, 21, 4702-4710, doi: 10.1039/D3OB00523B
Read MoreA mechanistic study of thiol addition to N-phenylacrylamide, relating reactivity to thiol pKa→
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Org. Biomol. Chem., 2022,20, 8898-8906
Read MoreInteraction Between Antimicrobial Peptide Magainin 2 and Non-lipid Components in the Bacterial Outer Envelope→
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Sheyla Montero Vega, Valerie Booth, and Christopher N. Rowley, J. Phys. Chem. B 2022 126 (29), 5473-5480, DOI: 10.1021/acs.jpcb.2c02768
Read MoreUnlocking the Friedel-Crafts arylation of primary aliphatic alcohols and epoxides driven by hexafluoroisopropanol→
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Shaofei Zhang, Marie Vayer, Florent Noël, Vuk D. Vuković, Andrei Golushko, Nazanin Rezajooei, Christopher N. Rowley, David Lebœuf, Joseph Moran, Chem, 2021
Read MoreA pathogenic deletion in Forkhead Box L1 (FOXL1) identifies the first otosclerosis (OTSC) gene
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Abdelfatah, N.; Mostafa, A.A.; French C.R.; Doucette, L.P.; Penney, C.; Lucas, M.B.; Griffin, A.;Booth, V.;Rowley, C.N.;Besaw, J.E.; Tranebjærg, L.; Rendtorff N.D.; Hodgkinson, K.A.; LittleL.A; Agrawal, S.; Parnes, L.; Batten, T.; Moore, S.; Hu, P.; Pater, J.A.; Houston, J.; Galutira, D.;Benteau, T.; MacDonald, C.; French, D.; O’Rielly, D.D.; Stanton S.G.; Young, T.-L.A Pathogenic Deletion in Forkhead Box L1 (FOXL1) Identifies the First Otosclerosis (OTSC) Gene Human Genetics 2021 doi: 10.1007/s00439-021-02381-1
Read MoreModeling the Binding and Conformational Energetics of a Targeted Covalent Inhibitor to Bruton’s Tyrosine Kinase→
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E Awoonor-Williams, CN Rowley Journal of Chemical Information and Modeling, 2021, https://doi.org/10.1021/acs.jcim.1c00897
Read MoreDesulfonative Suzuki-Miyaura Coupling of Sulfonyl Fluorides→
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Paul Chatelain, Cyprien Muller, Abhijit Sau, Daria Brykczynska, Maryam Bahadori, Christopher Rowley, Joseph Moran, Angew. Chem. Int. Ed. 2021 https://doi.org/10.1002/anie.202111977
Read MoreFlexible Fitting of Small Molecules into Electron Microscopy Maps Using Molecular Dynamics Simulations with Neural Network Potentials
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John W. Vant, Shae-Lynn J. Lahey, Kalyanashis Jana, Mrinal Shekhar, Daipayan Sarkar, Barbara H. Munk, Ulrich Kleinekathöfer, Sumit Mittal, Christopher Rowley, and Abhishek Singharoy. Chem. Inf. Model. 2020, 60, 5, 2591–2604, https://doi.org/10.1021/acs.jcim.9b01167
Read MoreBenchmarking Force Field and the ANI Neural Network Potentials for the Torsional Potential Energy Surface of Biaryl Drug Fragments→
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Shae-Lynn J. Lahey, Tu Nguyen Thien Phuc, and Christopher N. Rowley, Journal of Chemical Information and Modeling 2020, DOI: 10.1021/acs.jcim.0c00904
Read MoreAn efficient and accurate model for water with an improved non-bonded potential
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M. Mohebifar, C. N. Rowley, Journal of Chemical Physics, 2020, 134105, https://doi.org/10.1063/5.0014469
Read MorePolarisable force fields: What do they add in biomolecular simulations? →
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VS Sandeep Inakollu, D. P. Geerke, C. N. Rowley, H Yu Current Opinion in Structural Biology, 2020, 61, 182-190, doi: 10.1016/j.sbi.2019.12.012
Read MoreSimulating Protein-Ligand Binding with Neural Network Potentials→
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Lahey, S.-L. J.; Rowley, C. N. Chem. Sci., 2020, doi: 10.1039/C9SC06017K
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The Suzuki−Miyaura Coupling of (Hetero)Aryl Sulfones: Complementary Reactivity Enables Iterative Polyaryl Synthesis
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Chatelain, P. , Sau, A. , Rowley, C. . and Moran, J. Angew. Chem. Int. Ed.. 2019, doi:10.1002/anie.201908336
Read MoreC(sp3)–C(sp3) Coupling with a Pd(II) Complex Bearing a Structurally Responsive Ligand →
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Jackman, K. M.; Bridge, B. J.; Sauvé, E. R.; Rowley, C. N.; Zheng, C.; Stubbs, J. M.; Boyle P.D.; Blacquiere, J.M. Organometallics, 2019, DOI: 10.1021/acs.organomet.9b00014
Read MoreMechanisms of Thiolate and Thiophenolate Addition to N-methylmaleimide→
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Raycroft, M.; Racine, K.; Rowley, C.N.; Keillor, J., J. Org. Chem. 2018 doi: 10.1021/acs.joc.8b01638.
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