Publications

ORCID iD 0000-0002-0205-952X

Publications from Independent Career

  1. Tu, NTP; Knoll, A. L. M.; Behler, Jörg; Rowley, C N. Long-Range Interactions in High-Dimensional Neural Network Potentials: A Benchmark Study for Small Organic Molecules, J. Phys. Chem. B, 2025, doi: 10.1021/acs.jpcb.5c05387
  2. Kurata, HT; Rowley, CN, Channel rectification made simple. Biophysical Journal, 2025, 124, 4, 587 – 589
  3. Tu, Nguyen Thien Phuc; Williamson, Siri; Johnson, Erin; Rowley, C, Modeling Intermolecular Interactions With XDM Dispersion Corrections to Neural Network Potentials  J. Phys. Chem. B. 2024, 128 (35), 8290-8302
  4. Karplus and workers.CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed Journal of Physical Chemistry B, 2024, 128, 9976-10042
  5. Isbrandt, Eric; Chapple, Devon; Tu, Nguyen Thien Phuc; Dimakos, Victoria; Beardall, Anne Marie; Boyle, Paul; Rowley, Controlling Reactivity and Selectivity in the Mizoroki-Heck Reaction: High Throughput Evaluation of 1,5-Diaza-3,7-diphosphacyclooctane Ligands Journal of the American Chemical Society 2024 146 (8), 5650-5660
  6. Cano Gil, V. H.; Rowley, C. Graph Neural Networks for Identifying Protein-Reactive Compounds, Digital Discovery 2024, 3 (9), 1776-1792
  7. Nguyen Thien Phuc Tu, Nazanin Rezajooei, Erin R. Johnson and Christopher N. Rowley, A neural network potential with rigorous treatment of long-range dispersion, Digital Discovery, 2023, 2, 718-727
  8. Sarah K. I. Watt, Janique G. Charlebois, Christopher N. Rowley and Jeffrey W. Keillor, A mechanistic study of thiol addition to N-acryloylpiperidine,  Org. Biomol. Chem., 2023, 21, 2204-2212
  9. Sheyla Montero Vega, Valerie Booth, and Christopher N. Rowley, Interaction between Antimicrobial Peptide Magainin 2 and Nonlipid Components in the Bacterial Outer Envelope, Journal of Physical Chemistry B 2022 126 (29), 5473-5480 DOI: 10.1021/acs.jpcb.2c02768
  10. Ernest Awoonor-Williams and Christopher N. Rowley Modeling the Binding and Conformational Energetics of a Targeted Covalent Inhibitor to Bruton’s Tyrosine Kinase Journal of Chemical Information and Modeling 2021 61 (10), 5234-5242 DOI: 10.1021/acs.jcim.1c00897
  11. Abdelfatah, N., Mostafa, A.A., French, C.R. et al. A pathogenic deletion in Forkhead Box L1 (FOXL1) identifies the first otosclerosis (OTSC) gene. Hum Genet 141, 965–979 (2022) https://doi.org/10.1007/s00439-021-02381-1
  12. P. Chatelain, C. Muller, A. Sau, D. Brykczyńska, M. Bahadori, C. N. Rowley, J. Moran, Angew. Chem. Int. Ed. 2021, 60, 25307
  13. Vega S..M, Valerie Booth, and Rowley, C. N. Interaction between Antimicrobial Peptide Magainin 2 and Nonlipid Components in the Bacterial Outer Envelope The Journal of Physical Chemistry B 2022 126 (29), 5473-5480 DOI: 10.1021/acs.jpcb.2c02768
  14. Zhang, S.; Vayer, M.; Noël, F.; Vuković, V. D.; Golushko, A.; Rezajooei, N.; Rowley, C. N.; Leboeuf, D.*; Moran, J.* Unlocking the Friedel-Crafts Arylation of Primary Aliphatic Alcohols and Epoxides Driven by Hexafluoroisopropanol”, Chem 2021, 10.1016/j.chempr.2021.10.023
  15. Lahey, Shae-Lynn; Phúc, Từ; Rowley, CN, Benchmarking Force Field and the ANI Neural Network Potentials for the Torsional Potential Energy Surface of Biaryl Drug Fragments, Journal of Chemical Information and Modeling, 2020, https://doi.org/10.1021/acs.jcim.0c00904
  16. Mohebifar M, Rowley C. N., An Efficient and Accurate Model for Water with an Improved Non-Bonded Potential, Journal of Chemical Physics. 2020, https://aip.scitation.org/doi/10.1063/5.0014469
  17. John Vant, Shae-Lynn J. Lahey, Kalyanashis Jana, Mrinal Shekhar, Daipayan Sarkar, Barbara H. Munk, Ulrich Kleinekathöfer, Sumit Mittal, Christopher N. Rowley, Abhishek Singharoy, Flexible fitting of small-molecules into electron microscopy maps using molecular dynamics simulations with Neural Network Potentials, Journal of Chemical Information and Modeling special issue on Frontiers in CryoEM Modeling, DOI: 10.1021/acs.jcim.9b01167
  18. V. S. Sandeep Inakollu, Daan P. Geerke, Rowley, C. N., Haibo Yu, Polarisable force fields: What do they add in biomolecular simulations? Current Opinion in Structural Biology, 2020, invited review,  https://doi.org/10.1016/j.sbi.2019.12.012 [preprint]
  19. Lahey S.-L. J., Rowley, C. N., Simulating Protein-Ligand Binding with Neural Network Potentials, Chemical Science, 2020, doi: 10.1039/C9SC06017K [preprint 10.26434/chemrxiv.110513151
  20. Awoonor-Williams, E; Isley III, W; Dale, S; Roux, B; Becke, A; Yu, H; Johnson, E. R.; Rowley, C. N. Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols, J. Comput. Chem., 2020, 41 (5), 427-438. DOI: 10.1002/jcc.26064
  21. Chatelain, P., Sau, A., Rowley, C. N., Moran, J. Suzuki–Miyaura Coupling of (Hetero)Aryl Sulfones: Complementary Reactivity Enables Iterative Polyaryl Synthesis,  Angew. Chem. Int. Ed. 2019, doi: 10.1002/anie.201908336
  22. Jackman, K. M. K., Bridge, B. J., Sauvé, E. R., Rowley, C. N., Zheng, C.H.M., Stubbs, J.M., Boyle, P.D., Blacquiere, J. M. C(sp3)–C(sp3) Coupling with a Pd(II) Complex Bearing a Structurally Responsive Ligand Organometallics, 2019, DOI: 10.1021/acs.organomet.9b00014
  23. Awoonor-Williams, E., Rowley, C. N. How Reactive are Druggable Cysteines in Protein Kinases? J. Chem. Inf. Model. 2018, doi: 10.1021/acs.jcim.8b00454
  24. Raycroft, Mark; Racine, Karl; Rowley, C.N.; Keillor, J, Mechanisms of Thiolate and Thiophenolate Addition to N-methylmaleimide, J. Org. Chem. 2018 doi: 10.1021/acs.joc.8b01638.
  25. Sajadi, F., Rowley, C. N. The CHARMM36 Force Field for Lipids with the TIP3P-FB and TIP4P-FB Water Models PeerJ. 2018 doi: 10.7717/peerj.5472
  26. Awoonor-Williams, E., Rowley, C. N. The Hydration Structure of Methylthiolate from QM/MM Molecular Dynamics J. Chem. Phys. 2018, 149, 045103 doi: 10.1063/1.5038010 [preprint]
  27. Richmond, E, Yi, J., Vuković, V., Sajadi, F.,  Rowley, C.N., Moran, J. Ring-opening hydroarylation of monosubstituted cyclopropanes enabled by hexafluoroisopropanol. Chem. Sci. 2018, 6411-6416, doi: 10.1039/C8SC02126K
  28. Hazel, A., Walters, E., Rowley, C.N. Gumbart, J.C. Folding free energy landscapes of β-sheets with non-polarizable and polarizable CHARMM force fields J. Chem. Phys. 2018, 149, 072317, doi: 10.1063/1.5025951
  29. Walters, E., Mohebifar, M., Johnson, E.R., Rowley, C. N. Evaluating the London Dispersion Coefficients of Protein Force Fields Using the Exchange-Hole Dipole Moment Model,  J. Phys. Chem B. 2018, 122 (26), 6690–6701 doi: 10.1021/acs.jpcb.8b02814 [preprint]
  30. Mohebifar, M., Johnson, E. R., Rowley, C. N. Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model, J. Chem. Theory Comput., 2017 doi: 10.1021/acs.jctc.7b00522 [preprint]
  31. Awoonor-Williams, E., Walsh, A. G., Rowley, C. N. Modeling Covalent-Modifier Drugs, BBA Proteins and Proteomics, 2017, Invited review, doi: 10.1016/j.bbapap.2017.05.009 [preprint]
  32. Awoonor-Williams, E., Rowley, C. N. The Hydration Structure of Carbon Monoxide by Ab Initio Methods, J. Chem. Phys. 2017, 146 (3) doi: 10.1063/1.4974164
  33. Gaalswyk, K., Awoonor-Williams, E., Rowley, C. N. Generalized Langevin Methods for Calculating Transmembrane Diffusivity, J. Chem. Theory Comput. 2016, 12 (11), 5609–5619 doi: 10.1021/acs.jctc.6b00747
  34. Awoonor-Williams, E., Rowley, C. N. Evaluation of Methods for the Calculation of the pKa of Cysteine Residues in Proteins, J. Chem. Theory Comput. 2016, 12 (9), 4662–4673 doi: 10.1021/acs.jctc.6b00631 
  35. Gaalswyk, K., Rowley, C.N. An explicit-solvent conformation search method using open software PeerJ  2016, doi: 10.7717/peerj.2088
  36. Lee, C., Comer, J., Herndon, C., Leung, N; Pavlova, A., Swift, R., Tung, Rowley, C.N., Amaro, R; Chipot, C., Wang, Y., Gumbart, J. Simulation-based approaches for determining membrane permeability of small compounds J. Chem. Inf. Model. 2016 doi: 10.1021/acs.jcim.6b00022 
  37. Awoonor-Williams, E., Rowley C.N. Molecular Simulation of Non-facilitated Membrane Permeation, Biochim. Biophys. Acta – Biomembranes (invited review),  2016, 1672–1687, doi:10.1016/j.bbamem.2015.12.014 
  38. Adluri, A, Murphy, J. N, Tozer, T. Rowley C.N. A Polarizable Force Field with a Sigma-Hole for Liquid and Aqueous Bromomethane. J. Phys. Chem. B 2015, 119 (42), 13422–13432, doi: 10.1021/acs.jpcb.5b09041
  39. Smith, J.M., Rowley, C.N. Automated Computational Screening of the Thiol Reactivity of Substituted Alkenes. J. Comput. Aided Mol. Design 2015, 29 (8), 725–735 doi: 10.1007/s10822-015-9857-0  
  40. Riahi, S., Rowley C.N. Why Can Hydrogen Sulfide Permeate Cell Membranes? J. Am. Chem. Soc. 2014, 136 (43), 15111–15113, doi: 10.1021/ja508063s 
  41. Yi, L., Rowley, C.N., Kerton, F. Combined experimental and computational studies on the physical and chemical properties of the renewable amide, 3-acetamido-5-acetylfuran. ChemPhysChem, 2014, 15, 4087–4094, doi: 10.1002/cphc.201402376
  42. Riahi, S., Rowley C.N. The CHARMM-TURBOMOLE Interface for Efficient and Accurate QM/MM Molecular Dynamics, Free Energies, and Excited State Properties. J. Comput. Chem. 2014, 35 (28), 2076–2086, doi: 10.1002/jcc.23716 
  43. Hickey, A. L., Rowley, C.N. Benchmarking Quantum Chemical Methods for the Calculation of Molecular Dipole Moments and Polarizabilities. J. Phys. Chem. A, 2014, 118 (20), 3678–3687, doi: 10.1021/jp502475e 
  44. Riahi, S., Rowley, C.N. Solvation of Hydrogen Sulfide in Liquid Water and at the Water/Vapor Interface Using a Polarizable Force Field, J. Phys. Chem. B, 2014, 118 (5), 1373–1380, doi: 10.1021/jp4096198
  45. Smith, J.M., Jami Alahmadi, Y., Rowley, C.N., Range-Separated DFT Functionals are Necessary to Model Thio-Michael Additions, J. Chem. Theory Comput. 2013, 9 (11), 4860–4865, doi: 10.1021/ct400773k
  46. Jurca, T., Hiscock, L.K., Korobkov, I. Rowley, C.N., Richeson, D.S. The Tipping Point of the Inert Pair Effect: Experimental and Computational Comparison of In(I) and Sn(II) bis(imino)pyridine Complexes, Dalton Trans. 2014, 43, 690–697doi: 10.1039/c3dt52227j
  47. Rowley, C.N., Roux, B. A computational study of barium blockades in the KcsA potassium channel based on multi-ion potential of mean force calculations and free energy perturbation, J. Gen. Physiol. 2013 142 (4), 451–463
  48. Riahi, S., Rowley, C.N. A Drude Polarizable Force Field for Liquid Hydrogen Sulfide. J. Phys. Chem. B 2013 117 (17), 5222–5229
  49. Riahi, S., Roux, B., Rowley, C.N. QM/MM Molecular Dynamics Simulations of the Hydration of Mg(II) and Zn(II) Ions. Can. J. Chem.2013, 91(7), 552–558, special issue in honour of Dennis Salahub

Publications Prior to Independent Career

  1. Li, J., Pandelieva, A.T., Rowley, C.N., Woo, T.K., Wisner, J.A. Importance of Secondary Interactions in Twisted Doubly Hydrogen Bonded Complexes. Org. Lett., 14 (22), 5772–5775, 2012
  2. Rowley, C.N., Roux, B. The Solvation Structure of Na+ and K+ in Liquid Water Determined from High Level ab Initio Molecular Dynamics Simulations J. Chem. Theory Comput., 2012, 8 (10), 3526–3535, doi: 10.1021/ct300091w
  3. Roux, B., Bernèche, S., Egwolf, B., Lev, B., Noskov, S.Y., Rowley, C.N., Yu, H. Ion Selectivity in Channels and Transporters. J. Gen. Physiol., 137 (5) 415–426, 2011
  4.  Rowley, C.N., Woo, T.K. Counteranion Effects on the Zirconocene Polymerization Catalyst Olefin Complex from QM/MM Molecular Dynamics Simulations. Organometallics,  30(8),  2071–2074, 2011
  5. Rowley, C.N., Woo, T.K. New Shooting Algorithms for Transition Path Sampling: Centering Moves and Varied Perturbation Sizes for Improved Sampling. J. Chem. Phys., 131, 234102, 2009
  6. Tam, R.Y., Rowley, C.N., Petrov, I., Zhang, T., Afagh, N.A., Woo, T.K.,  Ben, R.N., Solution Conformation of C-Linked Antifreeze Glycoprotein Analogues and Modulation of Ice Recrystallization. J. Am. Chem. Soc., 131 (43), 15745–15753, 2009
  7. Rowley, C.N., Woo, T.K. Computational design of ruthenium hydride olefin-hydrogenation catalysts containing hemilabile ligands. Can. J. Chem., 87 (7), 1030–1038, 2009, special issue in honour of Tom Ziegler
  8. Rowley, C.N., Mosey, N.J., Woo, T.K. A Computational Experiment of the endo vs. exo Preference in a Diels-Alder Reaction. J. Chem. Ed., 86 (2), 199–201, 2009
  9. Rowley, C.N., Woo, T.K. Reaction Dynamics of β-Hydrogen Transfer in the Zirconocene Olefin Polymerization Catalyst: A DFT Path Sampling Study. Organometallics, 27(24),  6405–6407, 2008
  10. Rowley, C.N., Ong, T.-G., Priem, J. Richeson, D., Woo, T. K. Analysis of the Critical Step in Catalytic Carbodiimide Transformation: Proton Transfer from Amines, Phosphines, and Alkynes to Guanidinates, Phosphaguanidinates, and Propiolamidinates with Li and Al Catalysts. Inorg. Chem., 47(24), 12024–12031, 2008
  11. Rowley, C.N., van der Eide, E.F., Piers, W.E.; Woo, T.K. DFT Study of the Isomerization and Spectroscopic/Structural Properties of Ruthenacyclobutane Intermediates Relevant to Olefin Metathesis. Organometallics. 27 (23), 6043–6045, 2008
  12. Rowley, C.N., Ong, T.-G. Priem, J., Richeson, D., Woo, T.K. Amidolithium and Amidoaluminum Catalyzed Synthesis of Substituted Guanidines: An Interplay of DFT Modeling and Experiment. Inorg. Chem., 47 (20), 9660–9668, 2008
  13. Rowley, C.N., Woo, T.K. A Path Sampling Study of Ru-Hydride Catalyzed H2-Hydrogenation of Ethylene. J. Am. Chem. Soc., 130 (23), 7218–7219, 2008
  14. Dornan, P., Rowley, C.N., Priem, J., Barry, S.T., Woo, T.K. Richeson, D.S. Atom Efficient Cyclotrimerization of Dimethylcyanamide Catalyzed by Aluminium Amide: A Combined Experimental and Theoretical Investigation. Chem. Commun. 3645–3647, 2008
  15. Rowley, C.N., Foucault, H.M., Woo, T.K.; Fogg, D.E.  Mechanism of Olefin Hydrogenation Catalyzed by RuHCl(L)(PR3)2 Complexes (L = CO, PR3): A DFT Study. Organometallics, 27 (8), 1661–1663, 2008
  16. Rowley, C.N., Woo, T.K. Generation of initial trajectories for transition path sampling of chemical reactions with ab initio molecular dynamics. J. Chem. Phys., 126, 024110–024118, 2007
  17. Lafrance, M., Rowley, C.N.,Woo, T.K., Fagnou, K. Catalytic Intermolecular Direct Arylation of Perfluorobenzenes. J. Am. Chem. Soc. 128, 8754–8756, 2007
  18. Brazeau, A.L., Wang, Z., Rowley, C.N., Barry, S.T. Synthesis and Thermolysis of Aluminum Amidinates: A Ligand-Exchange Route for New Mixed-Ligand Systems. Inorg. Chem., 45 (5), 2276–2281, 2006
  19. Rowley, C.N., DiLabio, G.A., and Barry, S.T. Theoretical and Synthetic Investigations of Carbodiimide Insertions into Al-CH3 and Al-N(CH3)2 Bonds. Inorg. Chem., 44 (6), 1983–1991, 2005
  20. Wright, J.S., Rowley, C.N., and Chepelev, L.L. A “universal” B3LYP-based method for gas-phase molecular dissociation enthalpy, ionization potential, electron and proton gas phase acidity.Mol. Phys. 103, (6–8), 815–823, 2005
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