Publications Since Appointment 

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Modeling Intermolecular Interactions with Exchange-Hole Dipole Moment Dispersion Corrections to Neural Network Potentials
Modeling Intermolecular Interactions with Exchange-Hole Dipole Moment Dispersion Corrections to Neural Network Potentials

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

Graph neural networks for identifying protein-reactive compounds
Graph neural networks for identifying protein-reactive compounds

Cano Gil, VH;. Rowley, CN; Digital. Discovery. 2024. https://doi.org/10.1039/D4DD00038B

Controlling Reactivity and Selectivity in the Mizoroki-Heck Reaction: High Throughput Evaluation of 1,5-Diaza-3,7-diphosphacyclooctane Ligands
Controlling Reactivity and Selectivity in the Mizoroki-Heck Reaction: High Throughput Evaluation of 1,5-Diaza-3,7-diphosphacyclooctane Ligands

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

A neural network potential with rigorous treatment of long-range dispersion
A neural network potential with rigorous treatment of long-range dispersion

NTP Tu, N Rezajooei, ER Johnson, CN Rowley, Digital Discovery, 2023, 2, 718-727, doi https://doi.org/10.1039/D2DD00150K

A kinetic study of thiol addition to N-phenylchloroacetamide
A kinetic study of thiol addition to N-phenylchloroacetamide

SK Watt, JG. Charlebois, CN Rowley and JW Keillor Org. Biomol. Chem., 2023, 21, 4702-4710, doi: 10.1039/D3OB00523B

A mechanistic study of thiol addition to N-phenylacrylamide, relating reactivity to thiol pKa
A mechanistic study of thiol addition to N-phenylacrylamide, relating reactivity to thiol pKa

Org. Biomol. Chem., 2022,20, 8898-8906

Interaction Between Antimicrobial Peptide Magainin 2 and Non-lipid Components in the Bacterial Outer Envelope
Interaction Between Antimicrobial Peptide Magainin 2 and Non-lipid Components in the Bacterial Outer Envelope

Sheyla Montero Vega, Valerie Booth, and Christopher N. Rowley, J. Phys. Chem. B 2022 126 (29), 5473-5480, DOI: 10.1021/acs.jpcb.2c02768

Unlocking the Friedel-Crafts arylation of primary aliphatic alcohols and epoxides driven by hexafluoroisopropanol
Unlocking the Friedel-Crafts arylation of primary aliphatic alcohols and epoxides driven by hexafluoroisopropanol

Shaofei Zhang, Marie Vayer, Florent Noël, Vuk D. Vuković, Andrei Golushko, Nazanin Rezajooei, Christopher N. Rowley, David Lebœuf, Joseph Moran, Chem, 2021

A pathogenic deletion in Forkhead Box L1 (FOXL1) identifies the first otosclerosis (OTSC) gene
A pathogenic deletion in Forkhead Box L1 (FOXL1) identifies the first otosclerosis (OTSC) gene

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

Modeling the Binding and Conformational Energetics of a Targeted Covalent Inhibitor to Bruton’s Tyrosine Kinase
Modeling the Binding and Conformational Energetics of a Targeted Covalent Inhibitor to Bruton’s Tyrosine Kinase

E Awoonor-Williams, CN Rowley Journal of Chemical Information and Modeling, 2021, https://doi.org/10.1021/acs.jcim.1c00897

Desulfonative Suzuki-Miyaura Coupling of Sulfonyl Fluorides
Desulfonative Suzuki-Miyaura Coupling of Sulfonyl Fluorides

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

Flexible Fitting of Small Molecules into Electron Microscopy Maps Using Molecular Dynamics Simulations with Neural Network Potentials
Flexible Fitting of Small Molecules into Electron Microscopy Maps Using Molecular Dynamics Simulations with Neural Network Potentials

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

Benchmarking Force Field and the ANI Neural Network Potentials for the Torsional Potential Energy Surface of Biaryl Drug Fragments
Benchmarking Force Field and the ANI Neural Network Potentials for the Torsional Potential Energy Surface of Biaryl Drug Fragments

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

An efficient and accurate model for water with an improved non-bonded potential
An efficient and accurate model for water with an improved non-bonded potential

M. Mohebifar, C. N. Rowley, Journal of Chemical Physics, 2020, 134105, https://doi.org/10.1063/5.0014469

Polarisable force fields: What do they add in biomolecular simulations?
Polarisable force fields: What do they add in biomolecular simulations?

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

Simulating Protein-Ligand Binding with Neural Network Potentials
Simulating Protein-Ligand Binding with Neural Network Potentials

Lahey, S.-L. J.; Rowley, C. N. Chem. Sci., 2020, doi: 10.1039/C9SC06017K

Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols
Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols

Awoonor-Williams, E.; Isley III, W. C. ; S. G. Dale; Johnson, E. R; Yu, H.; Becke, A. D.; Roux, B.'; Rowley, C.N. J. Comput. Chem. 2020, doi: 10.1002/jcc.26064 [preprint]

The Suzuki−Miyaura Coupling of (Hetero)Aryl Sulfones: Complementary Reactivity Enables Iterative Polyaryl Synthesis
The Suzuki−Miyaura Coupling of (Hetero)Aryl Sulfones: Complementary Reactivity Enables Iterative Polyaryl Synthesis

Chatelain, P. , Sau, A. , Rowley, C. . and Moran, J. Angew. Chem. Int. Ed.. 2019, doi:10.1002/anie.201908336

C(sp3)–C(sp3) Coupling with a Pd(II) Complex Bearing a Structurally Responsive Ligand
C(sp3)–C(sp3) Coupling with a Pd(II) Complex Bearing a Structurally Responsive Ligand

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

Mechanisms of Thiolate and Thiophenolate Addition to N-methylmaleimide
Mechanisms of Thiolate and Thiophenolate Addition to N-methylmaleimide

Raycroft, M.; Racine, K.; Rowley, C.N.; Keillor, J., J. Org. Chem. 2018 doi: 10.1021/acs.joc.8b01638.

How Reactive are Druggable Cysteines in Protein Kinases?
How Reactive are Druggable Cysteines in Protein Kinases?

Awoonor-Williams, E., Rowley, C. N. J. Chem. Inf. Model. 2018, doi: 10.1021/acs.jcim.8b00454

The CHARMM36 Force Field for Lipids with the TIP3P-FB and TIP4P-FB Water Models
The CHARMM36 Force Field for Lipids with the TIP3P-FB and TIP4P-FB Water Models

Sajadi, F., Rowley, C. N., PeerJ, 2018, doi: 10.7717/peerj.5472

The Hydration Structure of Methylthiolate from QM/MM Molecular Dynamics
The Hydration Structure of Methylthiolate from QM/MM Molecular Dynamics

Awoonor-Williams, E., Rowley, C. N. J. Chem. Phys. 2018, 149, 045103 [preprint]

Ring-opening hydroarylation of monosubstituted cyclopropanes enabled by hexafluoroisopropanol
Ring-opening hydroarylation of monosubstituted cyclopropanes enabled by hexafluoroisopropanol

Richmond, E.; Yi, J.;  Vuković, V.; Sajadi, F.; Rowley, C.N.; Moran, J. Chem. Sci., 2018, doi: 10.1039/C8SC02126K

Evaluating the London Dispersion Coefficients of Protein Force Fields Using the Exchange-Hole Dipole Moment Model
Evaluating the London Dispersion Coefficients of Protein Force Fields Using the Exchange-Hole Dipole Moment Model

Walters, E., Mohebifar, M., Johnson, E.R., Rowley, C. N.  J. Phys. Chem B. 2018,  doi: 10.1021/acs.jpcb.8b02814

Folding Free Energy Landscapes of β-sheets with Non-Polarizable and Polarizable CHARMM Force Fields
Folding Free Energy Landscapes of β-sheets with Non-Polarizable and Polarizable CHARMM Force Fields

Hazel, A., Walters, E., Rowley, C.N., Gumbart, J.C. J. Chem. Phys. 2018, 149, 072317

Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model
Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model

Mohebifar, M., Johnson, E.R., Rowley, C. N. J. Chem. Theory Comput., 2017, doi: 10.1021/acs.jctc.7b00522  [preprint]

Modeling Covalent-Modifier Drugs
Modeling Covalent-Modifier Drugs

Awoonor-Williams, E., Walsh, A. G., Rowley, C. N. BBA Proteins and Proteom. 2017, Invited review, doi: 10.1016/j.bbapap.2017.05.009 [preprint]

The Hydration Structure of Carbon Monoxide by Ab Initio Methods
The Hydration Structure of Carbon Monoxide by Ab Initio Methods

Awoonor-Williams, E., Rowley, C. N. J. Chem. Phys. 2017, 146 (3) doi: 10.1063/1.4974164 [preprint]

Generalized Langevin Methods for Calculating Transmembrane Diffusivity
Generalized Langevin Methods for Calculating Transmembrane Diffusivity

Gaalswyk, K., Awoonor-Williams, E., Rowley, C. N. J. Chem. Theory Comput. 2016, doi: 10.1021/acs.jctc.6b00747 [OA]

A complete list of publications can be found in my CV.

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