Christopher Rowley

Publications

• 10.1021/acs.jcim.6b00022
• Awoonor-Williams, E., Rowley, C.N. Molecular simulation of nonfacilitated membrane permeation, Biochim. Biophys. Acta - Biomembranes, DOI: 10.1016/j.bbamem.2015.12.014
• Adluri, A. N. S., 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, DOI: 10.1021/acs.jpcb.5b09041
• Smith, J. M., Rowley, C.N. Automated computational screening of the thiol reactivity of substituted alkenes. J. Comput. Aided Mol. Des. 2015, DOI: 10.1007/s10822-015-9857-0
• 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
• 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
• 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, 2076–2086. DOI: 10.1002/jcc.23716
• 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
• 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
• 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, 690–697
• 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
• 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
• Riahi, S., Rowley, C.N. A Drude Polarizable Force Field for Liquid Hydrogen Sulfide. J. Phys. Chem. B 2013, 117 (17), 5222–5229
• 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
• 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. 2013, 14 (22), 5772–5775
• 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, special issue in honour of Wilfred van Gunsteren
• Evaluation of Methods for the Calculation of the pKa of Cysteine Residues in Proteins
• Why Can Hydrogen Sulfide Permeate Cell Membranes?
• New shooting algorithms for transition path sampling: Centering moves and varied-perturbation sizes for improved sampling
• 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
• DFT Study of the Isomerization and Spectroscopic/Structural Properties of Ruthenacyclobutane Intermediates Relevant to Olefin Metathesis
• Simulation-Based Approaches for Determining Membrane Permeability of Small Compounds
• Solvation of Hydrogen Sulfide in Liquid Water and at the Water–Vapor Interface Using a Polarizable Force Field
• Mechanism of olefin hydrogenation catalyzed by RuHCl(L)(PR3)(2) complexes (L = CO, PR3): A DFT study
• A Drude Polarizable Model for Liquid Hydrogen Sulfide
• Polarizable Force Field with a σ-Hole for Liquid and Aqueous Bromomethane
• Reaction Dynamics of beta-Hydrogen Transfer in the Zirconocene Olefin Polymerization Catalyst: A DFT Path Sampling Study
• Computational design of ruthenium hydride olefin-hydrogenation catalysts containing hemilabile ligands(1,2)
• Benchmarking Quantum Chemical Methods for the Calculation of Molecular Dipole Moments and Polarizabilities
• Amidolithium and Amidoaluminum Catalyzed Synthesis of Substituted Guanidines: An Interplay of DFT Modeling and Experiment
• Counteranion Effects on the Zirconocene Polymerization Catalyst Olefin Complex from QM/MM Molecular Dynamics Simulations
• Range-Separated DFT Functionals are Necessary to Model Thio-Michael Additions
• Solution Conformation of C-Linked Antifreeze Glycoprotein Analogues and Modulation of Ice Recrystallization
• The CHARMM-TURBOMOLE Interface for Efficient and Accurate QM/MM Molecular Dynamics, Free Energies, and Excited State Properties
• Molecular simulation of nonfacilitated membrane permeation
• Ion selectivity in channels and transporters
• An explicit-solvent conformation search method using open software
• A computational study of barium blockades in the KcsA potassium channel based on multi-ion potential of mean force calculations and free energy perturbation
• A 'universal' B3LYP-based method for gas-phase molecular properties: bond dissociation enthalpy, ionization potential, electron and proton affinity and gas-phase acidity
• Automated computational screening of the thiol reactivity of substituted alkenes
• A path sampling study of Ru-hydride-catalyzed H-2 hydrogenation of ethylene
• The hydration structure of carbon monoxide by ab initio methods
• Modeling covalent-modifier drugs
• The hydration structure of methylthiolate from QM/MM molecular dynamics
• Folding free energy landscapes of β-sheets with non-polarizable and polarizable CHARMM force fields
• The CHARMM36 Force Field for Lipids Can Be Used With More Accurate Water Models
• Synthesis and thermolysis of aluminum amidinates: A ligand-exchange route for new mixed-ligand systems
• Catalytic intermolecular direct arylation of perfluorobenzenes
• Simulations of lipid bilayers using the CHARMM36 force field with the TIP3P-FB and TIP4P-FB water models
• Importance of Secondary Interactions in Twisted Doubly Hydrogen Bonded Complexes
• How Reactive are Druggable Cysteines in Protein Kinases?
• Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model
• Generation of initial trajectories for transition path sampling of chemical reactions with ab initio molecular dynamics
• The Solvation Structure of Na+ and K+ in Liquid Water Determined from High Level ab Initio Molecular Dynamics Simulations
• Theoretical and synthetic investigations of carbodlimide insertions into Al-CH3 and Al-N(CH3)(2) bonds
• The tipping point of the inert pair effect: experimental and computational comparison of In(i) and Sn(ii) bis(imino)pyridine complexes
• QM/MM molecular dynamics simulations of the hydration of Mg(II) and Zn(II) ions
• Atom efficient cyclotrimerization of dimethylcyanamide catalyzed by aluminium amide: a combined experimental and theoretical investigation
• A Computational Experiment of the Endo versus Exo Preference in a Diels-Alder Reaction
• Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols
• Evaluating the London Dispersion Coefficients of Protein Force Fields Using the Exchange-Hole Dipole Moment Model
• Simulating Protein-Ligand Binding with Neural Network Potentials
• Simulating protein–ligand binding with neural network potentials
• Polarisable force fields: what do they add in biomolecular simulations?
• Flexible Fitting of Small Molecules into Electron Microscopy Maps Using Molecular Dynamics Simulations with Neural Network Potentials
• Benchmarking Force Field and the ANI Neural Network Potentials for the Torsional Potential Energy Surface of Biaryl Drug Fragments
• Interaction between Antimicrobial Peptide Magainin 2 and Nonlipid Components in the Bacterial Outer Envelope
• A neural network potential with rigorous treatment of long-range dispersion
• A kinetic study of thiol addition to N-phenylchloroacetamide
• Graph Neural Networks for Identifying Protein-Reactive Compounds
• Controlling Reactivity and Selectivity in the Mizoroki–Heck Reaction: High Throughput Evaluation of 1,5-Diaza-3,7-diphosphacyclooctane Ligands
• Graph neural networks for identifying protein-reactive compounds
• Modeling Intermolecular Interactions with Exchange-Hole Dipole Moment Dispersion Corrections to Neural Network Potentials