List of works - Christopher N Rowley

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

scientific article

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

scientific article published on 16 May 2008

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

scientific article published on 24 September 2008

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

scientific article published on 01 October 2020

An explicit-solvent conformation search method using open software.

scientific article published on 31 May 2016

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

scientific article published on 20 June 2008

Automated computational screening of the thiol reactivity of substituted alkenes.

scientific article published on 10 July 2015

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

scientific article published on 02 December 2020

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

scientific article published on 09 May 2014

Catalytic intermolecular direct arylation of perfluorobenzenes.

scientific article

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

scientific article published on 17 November 2017

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

scientific article published on 22 June 2018

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

scientific article published on 19 August 2016

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

scientific article published on 30 March 2020

Folding free energy landscapes of β-sheets with non-polarizable and polarizable CHARMM force fields

scientific article published on 01 August 2018

How Reactive are Druggable Cysteines in Protein Kinases?

scientific article published on 29 August 2018

Importance of Secondary Interactions in Twisted Doubly Hydrogen Bonded Complexes

scientific article published on 06 November 2012

Ion selectivity in channels and transporters

scientific article

Modeling covalent-modifier drugs.

scientific article

Molecular simulation of nonfacilitated membrane permeation.

scientific article published on 16 December 2015

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

scientific article published on 12 October 2015

Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols

scientific article published on 11 September 2019

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

scientific article published on 16 October 2013

Ring-opening hydroarylation of monosubstituted cyclopropanes enabled by hexafluoroisopropanol

scientific article published on 28 June 2018

Simulation-Based Approaches for Determining Membrane Permeability of Small Compounds

scientific article published on 04 April 2016

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

scientific article published on 14 August 2018

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

scientific article

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

scientific article published on 23 January 2014

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

scientific article published in September 2014

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

scientific article

The hydration structure of carbon monoxide by ab initio methods. ⬇️

scientific article published in January 2017

The hydration structure of methylthiolate from QM/MM molecular dynamics

scientific article published on 01 July 2018

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

scientific article

Why Can Hydrogen Sulfide Permeate Cell Membranes?

scientific article published on 21 October 2014

List of works by Christopher N Rowley

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

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

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

An explicit-solvent conformation search method using open software.

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

Automated computational screening of the thiol reactivity of substituted alkenes.

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

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

Catalytic intermolecular direct arylation of perfluorobenzenes.

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

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

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

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

Folding free energy landscapes of β-sheets with non-polarizable and polarizable CHARMM force fields

How Reactive are Druggable Cysteines in Protein Kinases?

Importance of Secondary Interactions in Twisted Doubly Hydrogen Bonded Complexes

Ion selectivity in channels and transporters

Modeling covalent-modifier drugs.

Molecular simulation of nonfacilitated membrane permeation.

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

Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols

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

Ring-opening hydroarylation of monosubstituted cyclopropanes enabled by hexafluoroisopropanol

Simulation-Based Approaches for Determining Membrane Permeability of Small Compounds

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

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

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

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

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

The hydration structure of carbon monoxide by ab initio methods. ⬇️

The hydration structure of methylthiolate from QM/MM molecular dynamics

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

Why Can Hydrogen Sulfide Permeate Cell Membranes?