C. Rowley

发表

Simulating protein–ligand binding with neural network potentials†

Christopher N Rowley, Shae-Lynn J Lahey, C. Rowley, 2020, Chemical science.

Benchmarking quantum chemical methods for the calculation of molecular dipole moments and polarizabilities.

C. Rowley, A. Hickey, A. Leif Hickey, 2014, The journal of physical chemistry. A.

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

C. Rowley, Ernest Awoonor-Williams, 2016, Journal of chemical theory and computation.

Modeling covalent-modifier drugs.

C. Rowley, Ernest Awoonor-Williams, A. Walsh, 2017, Biochimica et biophysica acta. Proteins and proteomics.

Importance of secondary interactions in twisted doubly hydrogen bonded complexes.

C. Rowley, T. Woo, James A. Wisner, 2012, Organic letters.

Generalized Langevin Methods for Calculating Transmembrane Diffusivity.

C. Rowley, Kari Gaalswyk, Ernest Awoonor-Williams, 2016, Journal of chemical theory and computation.

Simulation-Based Approaches for Determining Membrane Permeability of Small Compounds

Yi Wang, Robert V. Swift, Rommie E. Amaro, 2016, J. Chem. Inf. Model..

Simulations of lipid bilayers using the CHARMM36 force field with the TIP3P-FB and TIP4P-FB water models

C. Rowley, F. Sajadi, 2018, PeerJ.

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

Jennifer M. Smith, C. Rowley, Yasaman Jami Alahmadi, 2013, Journal of chemical theory and computation.

Catalytic intermolecular direct arylation of perfluorobenzenes.

C. Rowley, T. Woo, K. Fagnou, 2006, Journal of the American Chemical Society.

Polarizable Force Field with a σ-Hole for Liquid and Aqueous Bromomethane.

C. Rowley, Jennifer N. Murphy, Archita N. S. Adluri, 2015, The journal of physical chemistry. B.

Mechanisms of Alkyl and Aryl Thiol Addition to N-Methylmaleimide.

C. Rowley, J. Keillor, Mark A. R. Raycroft, 2018, The Journal of organic chemistry.

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

C. Rowley, Mohamad Mohebifar, 2020, The Journal of chemical physics.

Perspectives on : Ion selectivity Ion selectivity in channels and transporters

B. Roux, S. Bernèche, Haibo Yu, 2011 .

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

C. Rowley, E. Johnson, Mohamad Mohebifar, 2018, The journal of physical chemistry. B.

Interaction between Antimicrobial Peptide Magainin 2 and Nonlipid Components in the Bacterial Outer Envelope.

C. Rowley, V. Booth, Sheyla Montero Vega, 2022, The journal of physical chemistry. B.

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

Shae-Lynn J Lahey, C. Rowley, Tu Nguyen Thien Phuc, 2020, J. Chem. Inf. Model..

The CHARMM36 Force Field for Lipids Can Be Used With More Accurate Water Models

C. Rowley, F. Sajadi, 2018 .

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

P. Hu, S. Agrawal, T. Young, 2021, Human genetics.

Simulating protein–ligand binding with neural network potentials†

Shae-Lynn J Lahey, C. Rowley, 2019, Chemical science.

DFT Study of the Isomerization and Spectroscopic/Structural Properties of Ruthenacyclobutane Intermediates Relevant to Olefin Metathesis

C. Rowley, T. Woo, W. Piers, 2008 .

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

C. Rowley, P. Boyle, Johanna M. Blacquiere, 2019, Organometallics.

Counteranion Effects on the Zirconocene Polymerization Catalyst Olefin Complex from QM/MM Molecular Dynamics Simulations

C. Rowley, T. Woo, 2011 .

Computational design of ruthenium hydride olefin-hydrogenation catalysts containing hemilabile ligands,

C. Rowley, T. Woo, 2009 .

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

C. Rowley, Pauline Chatelain, J. Moran, 2019, Angewandte Chemie.

Theoretical and synthetic investigations of carbodiimide insertions into Al-CH3 and Al-N(CH3)2 bonds.

C. Rowley, G. DiLabio, S. Barry, 2005, Inorganic chemistry.

Atom efficient cyclotrimerization of dimethylcyanamide catalyzed by aluminium amide: a combined experimental and theoretical investigation.

C. Rowley, T. Woo, J. Priem, 2008, Chemical communications.

Ring-opening hydroarylation of monosubstituted cyclopropanes enabled by hexafluoroisopropanol† †Electronic supplementary information (ESI) available: Optimization data, experimental procedures, characterization of new compounds, computational methods and spectral data (PDF). See DOI: 10.1039/c8sc021

C. Rowley, J. Moran, F. Sajadi, 2018, Chemical science.

Synthesis and thermolysis of aluminum amidinates: a ligand-exchange route for new mixed-ligand systems.

C. Rowley, Zhao-yang Wang, S. Barry, 2006, Inorganic chemistry.

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

C. Rowley, Florent Noël, J. Moran, 2021, Chem.

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

Francesca M. Kerton, C. Rowley, Yi Liu, 2014, Chemphyschem : a European journal of chemical physics and physical chemistry.

The tipping point of the inert pair effect: experimental and computational comparison of In(I) and Sn(II) bis(imino)pyridine complexes.

C. Rowley, T. Jurca, I. Korobkov, 2014, Dalton transactions.

Perspectives on: Ion selectivity: Ion selectivity in channels and transporters

Benoît Roux, Bogdan Lev, Christopher N. Rowley, 2011 .

An explicit-solvent conformation search method using open software

Christopher N Rowley, Kari Gaalswyk, C. Rowley, 2016, PeerJ.

A ‘universal’ B3LYP-based method for gas-phase molecular properties: bond dissociation enthalpy, ionization potential, electron and proton affinity and gas-phase acidity

C. Rowley, L. Chepelev, J.S. Wright *, 2005 .

Generation of initial trajectories for transition path sampling of chemical reactions with ab initio molecular dynamics.

C. Rowley, T. Woo, 2007, The Journal of chemical physics.

A Computational Experiment of the Endo versus Exo Preference in a Diels–Alder Reaction

N. Mosey, C. Rowley, T. Woo, 2009 .

How Reactive are Druggable Cysteines in Protein Kinases?

Christopher N Rowley, Ernest Awoonor-Williams, C. Rowley, 2018, J. Chem. Inf. Model..

Solution conformation of C-linked antifreeze glycoprotein analogues and modulation of ice recrystallization.

C. Rowley, T. Woo, R. Tam, 2009, Journal of the American Chemical Society.

The Solvation Structure of Na(+) and K(+) in Liquid Water Determined from High Level ab Initio Molecular Dynamics Simulations.

B. Roux, C. Rowley, Christopher N. Rowley, 2012, Journal of chemical theory and computation.

The Suzuki−Miyaura Coupling of Aryl Sulfones

C. Rowley, Pauline Chatelain, J. Moran, 2019 .

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

D. Geerke, C. Rowley, Hai-Bo Yu, 2019, Current opinion in structural biology.

The hydration structure of carbon monoxide by ab initio methods.

C. Rowley, Ernest Awoonor-Williams, 2016, The Journal of chemical physics.

Automated computational screening of the thiol reactivity of substituted alkenes

Jennifer M. Smith, Christopher N. Rowley, Jennifer M. Smith, 2015, Journal of Computer-Aided Molecular Design.

Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols

Christopher N Rowley, Haibo Yu, Benoît Roux, 2019, J. Comput. Chem..

Advances in Pathway Engineering for Natural Product Biosynthesis

Alan Berry, Sarah M. Pearsall, Christopher N. Rowley, 2015 .

Solvation of hydrogen sulfide in liquid water and at the water-vapor interface using a polarizable force field.

C. Rowley, S. Riahi, 2014, The journal of physical chemistry. B.

New shooting algorithms for transition path sampling: centering moves and varied-perturbation sizes for improved sampling.

Christopher N Rowley, Tom K Woo, C. Rowley, 2009, The Journal of chemical physics.

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

Christopher N Rowley, Daipayan Sarkar, Sumit Mittal, 2020, J. Chem. Inf. Model..

Reaction Dynamics of β-Hydrogen Transfer in the Zirconocene Olefin Polymerization Catalyst: A DFT Path Sampling Study

C. Rowley, T. Woo, 2008 .

Why can hydrogen sulfide permeate cell membranes?

C. Rowley, S. Riahi, 2014, Journal of the American Chemical Society.

A Drude polarizable model for liquid hydrogen sulfide.

C. Rowley, S. Riahi, 2013, The journal of physical chemistry. B.

Molecular simulation of nonfacilitated membrane permeation.

C. Rowley, Ernest Awoonor-Williams, 2016, Biochimica et biophysica acta.

A path sampling study of Ru-hydride-catalyzed H2 hydrogenation of ethylene.

C. Rowley, T. Woo, 2008, Journal of the American Chemical Society.

The CHARMM–TURBOMOLE interface for efficient and accurate QM/MM molecular dynamics, free energies, and excited state properties

Christopher N. Rowley, Saleh Riahi, C. Rowley, 2014, J. Comput. Chem..

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

C. Rowley, E. Johnson, Mohamad Mohebifar, 2017, Journal of chemical theory and computation.

Measuring and predicting warhead and residue reactivity

C. Rowley, Ernest Awoonor-Williams, J. Kennedy, 2020 .

The hydration structure of methylthiolate from QM/MM molecular dynamics.

C. Rowley, Ernest Awoonor-Williams, 2018, The Journal of chemical physics.

Amidolithium and amidoaluminum catalyzed synthesis of substituted guanidines: an interplay of DFT modeling and experiment.

C. Rowley, T. Woo, J. Priem, 2008, Inorganic Chemistry.

Molecular Simulation of Nonfacilitated Membrane Permeation

C. Rowley, Ernest Awoonor-Williams, 2015, bioRxiv.

A computational study of barium blockades in the KcsA potassium channel based on multi-ion potential of mean force calculations and free energy perturbation

B. Roux, C. Rowley, 2013, The Journal of general physiology.

How Reactive are Druggable Cysteines in Protein Kinases?

C. Rowley, Ernest Awoonor-Williams, 2018, J. Chem. Inf. Model..

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

Christopher N. Rowley, Ernest Awoonor-Williams, C. Rowley, 2021, J. Chem. Inf. Model..

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

C. Rowley, Yasaman Jami Alahmadi, Jennifer Smith, 2013, Journal of chemical theory and computation.