Publications Since Appointment 

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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]

Evaluation of Methods for the Calculation of the pKa of Cysteine Residues in Proteins
Evaluation of Methods for the Calculation of the pKa of Cysteine Residues in Proteins

Awoonor-Williams, E., Rowley, C.N. J. Chem. Theory Comput., 2016, doi: 10.1021/acs.jctc.6b00631

Simulation-based approaches for determining membrane permeability of small compounds
Simulation-based approaches for determining membrane permeability of small compounds

Lee, C.T., Comer, J., Herndon, C., Leung, N., Pavlova, A., Swift, R.V., Tung, C., Rowley, C.N., Amaro, R.E., Chipot, C., Wang, Y., Gumbart, J.C.  J. Chem. Inf. Model. 2016, doi: 10.1021/acs.jcim.6b00022

Molecular simulation of nonfacilitated membrane permeation
Molecular simulation of nonfacilitated membrane permeation

Awoonor-Williams, E., Rowley, C.N. Biochim. Biophys. Acta - Biomembranes 2016, doi: 10.1016/j.bbamem.2015.12.014 [postprint]

An explicit-solvent conformation search method using open software
An explicit-solvent conformation search method using open software

Gaalswyk, K., Rowley, C.N. PeerJ, 2016, doi: 10.7717/peerj.2088 [OA]

Automated computational screening of the thiol reactivity of substituted alkenes.
Automated computational screening of the thiol reactivity of substituted alkenes.

Smith, J. M., Rowley, C.N.  J. Comput. Aided Mol. Des. 2015, doi: 10.1007/s10822-015-9857-0 [PDF Postprint]

A Polarizable Force Field with a Sigma-Hole for Liquid and Aqueous Bromomethane
A Polarizable Force Field with a Sigma-Hole for Liquid and Aqueous Bromomethane

Adluri, A. N. S., Murphy, J. N, Tozer, T., Rowley, C.N. J. Phys. Chem. B 2015, doi: 10.1021/acs.jpcb.5b09041 [Free ACS AOR]

The CHARMM-TURBOMOLE Interface for Efficient and Accurate QM/MM Molecular Dynamics, Free Energies, and Excited State Properties.
The CHARMM-TURBOMOLE Interface for Efficient and Accurate QM/MM Molecular Dynamics, Free Energies, and Excited State Properties.

Riahi, S., Rowley C.N. J. Comput. Chem. 2014, 35, 2076–2086. doi: 10.1002/jcc.23716 [PDF preprint]

Why Can Hydrogen Sulfide Permeate Cell Membranes?
Why Can Hydrogen Sulfide Permeate Cell Membranes?

Riahi, S., Rowley C.N.  J. Am. Chem. Soc. 2014, 136 (43), 15111–15113, doi: 10.1021/ja508063s [Open Access PDF]

Combined experimental and computational studies on the physical and chemical properties of the renewable amide, 3-acetamido-5-acetylfuran.
Combined experimental and computational studies on the physical and chemical properties of the renewable amide, 3-acetamido-5-acetylfuran.

Yi, L., Rowley, C.N., Kerton, F. ChemPhysChem, 2014, 15, 4087–4094, doi: 10.1002/cphc.201402376

Benchmarking Quantum Chemical Methods for the Calculation of Molecular Dipole Moments and Polarizabilities
Benchmarking Quantum Chemical Methods for the Calculation of Molecular Dipole Moments and Polarizabilities

Hickey, A. L., Rowley, C. N. J. Phys. Chem. A 2014, 118 (20), 3678–3687  [OA]

Solvation of Hydrogen Sulfide in Liquid Water and at the Water/Vapor Interface Using a Polarizable Force Field
Solvation of Hydrogen Sulfide in Liquid Water and at the Water/Vapor Interface Using a Polarizable Force Field

Riahi, S., Rowley, C.N.  J. Phys. Chem. B, 2014, 118 (5), 1373–1380 [Free ACS AOR]

A Drude Polarizable Force Field for Liquid Hydrogen Sulfide
A Drude Polarizable Force Field for Liquid Hydrogen Sulfide

Riahi, S., Rowley, C.N. J. Phys. Chem. B 2013, 117 (17), 5222–5229 [OA]

Range-Separated DFT Functionals are Necessary to Model Thio-Michael Additions.
Range-Separated DFT Functionals are Necessary to Model Thio-Michael Additions.

Smith, J. M., Jami Alahmadi, Y., Rowley, C.N.  J. Chem. Theory Comput. 2013, 9 (11), 4860–4865 [OA]

QM/MM Molecular Dynamics Simulations of the Hydration of Mg(II) and Zn(II) Ions
QM/MM Molecular Dynamics Simulations of the Hydration of Mg(II) and Zn(II) Ions

Riahi, S., Roux, B., Rowley, C.N. Can. J. Chem. 2013, 91(7), 552–558, special issue in honour of Dennis Salahub [PDF postprint]

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

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