Publications by authors named "Christopher N Rowley"

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Long-Range Interactions in High-Dimensional Neural Network Potentials: A Benchmark Study for Small Organic Molecules.
Nguyen Thien Phuc Tu, Alexander L M Knoll, Jörg Behler, Christopher N Rowley

J Phys Chem B· December 2025

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Channel rectification made simple.
Harley T Kurata, Christopher N Rowley

Biophys J· February 2025

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CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed.
Wonmuk Hwang, Steven L Austin, Arnaud Blondel, Eric D Boittier, Stefan Boresch, Michael F Crowley, Christopher N Rowley

J Phys Chem B· October 2024

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Modeling Intermolecular Interactions with Exchange-Hole Dipole Moment Dispersion Corrections to Neural Network Potentials.
Nguyen Thien Phuc Tu, Siri Williamson, Erin R Johnson, Christopher N Rowley

J Phys Chem B· September 2024

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Outcomes of the EMDataResource cryo-EM Ligand Modeling Challenge.
Catherine L Lawson, Andriy Kryshtafovych, Grigore D Pintilie, Stephen K Burley, Jiří Černý, Christopher N Rowley

Nat Methods· July 2024

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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, Christopher N Rowley

J Am Chem Soc· February 2024

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Outcomes of the EMDataResource Cryo-EM Ligand Modeling Challenge.
Catherine L Lawson, Andriy Kryshtafovych, Grigore D Pintilie, Stephen K Burley, Jiří Černý, Christopher N Rowley

Res Sq· January 2024

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A kinetic study of thiol addition to -phenylchloroacetamide.
Sarah K I Watt, Janique G Charlebois, Christopher N Rowley, Jeffrey W Keillor

Org Biomol Chem· June 2023

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A mechanistic study of thiol addition to -acryloylpiperidine.
Sarah K I Watt, Janique G Charlebois, Christopher N Rowley, Jeffrey W Keillor

Org Biomol Chem· March 2023

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A mechanistic study of thiol addition to -phenylacrylamide.
Sarah K I Watt, Janique G Charlebois, Christopher N Rowley, Jeffrey W Keillor

Org Biomol Chem· November 2022

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Interaction between Antimicrobial Peptide Magainin 2 and Nonlipid Components in the Bacterial Outer Envelope.
Sheyla Montero Vega, Valerie Booth, Christopher N Rowley

J Phys Chem B· July 2022

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Desulfonative Suzuki-Miyaura Coupling of Sulfonyl Fluorides.
Paul Chatelain, Cyprien Muller, Abhijit Sau, Daria Brykczyńska, Maryam Bahadori, Christopher N Rowley

Angew Chem Int Ed Engl· November 2021

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Modeling the Binding and Conformational Energetics of a Targeted Covalent Inhibitor to Bruton's Tyrosine Kinase.
Ernest Awoonor-Williams, Christopher N Rowley

J Chem Inf Model· October 2021

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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, Christopher N Rowley

J Chem Inf Model· December 2020

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An efficient and accurate model for water with an improved non-bonded potential.
Mohamad Mohebifar, Christopher N Rowley

J Chem Phys· October 2020

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Polarisable force fields: what do they add in biomolecular simulations?
Vs Sandeep Inakollu, Daan P Geerke, Christopher N Rowley, Haibo Yu

Curr Opin Struct Biol· April 2020

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Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols.
Ernest Awoonor-Williams, William C Isley, Stephen G Dale, Erin R Johnson, Haibo Yu, Christopher N Rowley

J Comput Chem· February 2020

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Simulating protein-ligand binding with neural network potentials.
Shae-Lynn J Lahey, Christopher N Rowley

Chem Sci· January 2020

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Suzuki-Miyaura Coupling of (Hetero)Aryl Sulfones: Complementary Reactivity Enables Iterative Polyaryl Synthesis.
Paul Chatelain, Abhijit Sau, Christopher N Rowley, Joseph Moran

Angew Chem Int Ed Engl· October 2019

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Mechanisms of Alkyl and Aryl Thiol Addition to N-Methylmaleimide.
Mark A R Raycroft, Karl É Racine, Christopher N Rowley, Jeffrey W Keillor

J Org Chem· October 2018

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How Reactive are Druggable Cysteines in Protein Kinases?
Ernest Awoonor-Williams, Christopher N Rowley

J Chem Inf Model· September 2018

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Simulations of lipid bilayers using the CHARMM36 force field with the TIP3P-FB and TIP4P-FB water models.
Fatima Sajadi, Christopher N Rowley

PeerJ· August 2018

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Folding free energy landscapes of -sheets with non-polarizable and polarizable CHARMM force fields.
Anthony J Hazel, Evan T Walters, Christopher N Rowley, James C Gumbart

J Chem Phys· August 2018

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Ring-opening hydroarylation of monosubstituted cyclopropanes enabled by hexafluoroisopropanol.
Edward Richmond, Jing Yi, Vuk D Vuković, Fatima Sajadi, Christopher N Rowley

Chem Sci· August 2018

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The hydration structure of methylthiolate from QM/MM molecular dynamics.
Ernest Awoonor-Williams, Christopher N Rowley

J Chem Phys· July 2018

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