C
Christopher N. Rowley
Researcher at Memorial University of Newfoundland
Publications - 65
Citations - 3116
Christopher N. Rowley is an academic researcher from Memorial University of Newfoundland. The author has contributed to research in topics: Molecular dynamics & Catalysis. The author has an hindex of 25, co-authored 65 publications receiving 2638 citations. Previous affiliations of Christopher N. Rowley include University of Calgary & St. John's University.
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Catalytic intermolecular direct arylation of perfluorobenzenes.
TL;DR: Penta-, tetra-, tri-, and difluorobenzenes undergo direct arylation with a wide range of arylhalides in high yield and utilize commercially available, air-stable catalyst precursors.
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Benchmarking quantum chemical methods for the calculation of molecular dipole moments and polarizabilities.
TL;DR: The dipole moments and polarizabilities of a set of 46 molecules were calculated using a broad set of quantum chemical methods and basis sets using Hartree-Fock, second-order Møller-Plesset, and coupled cluster-singles and doubles methods.
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The Solvation Structure of Na(+) and K(+) in Liquid Water Determined from High Level ab Initio Molecular Dynamics Simulations.
TL;DR: The results from molecular dynamics simulations of Na(+) and K(+) hydration are reported based on a novel and rigorous strategy designed to overcome the challenges of QM/MM simulations of solvent molecules in the liquid phase.
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Simulation-Based Approaches for Determining Membrane Permeability of Small Compounds.
Christopher T. Lee,Jeffrey Comer,Conner Herndon,Nelson Leung,Anna Pavlova,Robert V. Swift,Chris Tung,Christopher N. Rowley,Rommie E. Amaro,Christophe Chipot,Yi Wang,James C. Gumbart +11 more
TL;DR: Assessment of the efficiency and accuracy of several methods for the calculation of the permeability of a model DMPC bilayer to urea, benzoic acid, and codeine shows that Pm can be reliably estimated from only a few data points, leading to recommendations for calculating Pm from simulations.
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Ion selectivity in channels and transporters
Benoît Roux,Simon Bernèche,Bernhard Egwolf,Bogdan Lev,Sergei Y. Noskov,Christopher N. Rowley,Haibo Yu +6 more
TL;DR: A multitude of biological processes require the participation of specific cations, such as H+, Na+, K+, Ca2+, and Mg2+ as mentioned in this paper, and these processes can take place only when proteins have the ability to discriminate between different ions with a very high fidelity.