Christopher N. Rowley

According to our database, Christopher N. Rowley authored at least 8 papers between 2014 and 2021.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2021

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., 2021

2020

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

John W. Vant, Shae-Lynn J. Lahey, Kalyanashis Jana, Mrinal Shekhar, Daipayan Sarkar, Barbara H. Munk, Ulrich Kleinekathöfer, Sumit Mittal, Christopher N. Rowley, Abhishek Singharoy

J. Chem. Inf. Model., 2020

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., 2020

Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols.

Ernest Awoonor-Williams, William C. Isley III, Stephen G. Dale, Erin R. Johnson, Haibo Yu, Axel D. Becke, Benoît Roux, Christopher N. Rowley

J. Comput. Chem., 2020

2018

How Reactive are Druggable Cysteines in Protein Kinases?

Ernest Awoonor-Williams, Christopher N. Rowley

J. Chem. Inf. Model., 2018

2016

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

J. Chem. Inf. Model., 2016

2015

Automated computational screening of the thiol reactivity of substituted alkenes.

Jennifer M. Smith, Christopher N. Rowley

J. Comput. Aided Mol. Des., 2015

2014

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

Saleh Riahi, Christopher N. Rowley

J. Comput. Chem., 2014