Christopher N. Rowley

Publication Activity (10 Years)

Years Active: 2014-2021
Publications (10 Years): 6

Top Topics

Molecular Dynamics Simulations

Reactive Planning

Top Venues

J. Chem. Inf. Model.

J. Comput. Chem.

J. Comput. Aided Mol. Des.

Publications

Ernest Awoonor-Williams, Christopher N. Rowley
Modeling the Binding and Conformational Energetics of a Targeted Covalent Inhibitor to Bruton's Tyrosine Kinase. J. Chem. Inf. Model. 61 (10) (2021)
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
Flexible Fitting of Small Molecules into Electron Microscopy Maps Using Molecular Dynamics Simulations with Neural Network Potentials. J. Chem. Inf. Model. 60 (5) (2020)
Ernest Awoonor-Williams, William C. Isley III, Stephen G. Dale, Erin R. Johnson, Haibo Yu, Axel D. Becke, Benoît Roux, Christopher N. Rowley
Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols. J. Comput. Chem. 41 (5) (2020)
Shae-Lynn J. Lahey, Tu Nguyen Thien Phuc, Christopher N. Rowley
Benchmarking Force Field and the ANI Neural Network Potentials for the Torsional Potential Energy Surface of Biaryl Drug Fragments. J. Chem. Inf. Model. 60 (12) (2020)
Ernest Awoonor-Williams, Christopher N. Rowley
How Reactive are Druggable Cysteines in Protein Kinases? J. Chem. Inf. Model. 58 (9) (2018)
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
Simulation-Based Approaches for Determining Membrane Permeability of Small Compounds. J. Chem. Inf. Model. 56 (4) (2016)
Jennifer M. Smith, Christopher N. Rowley
Automated computational screening of the thiol reactivity of substituted alkenes. J. Comput. Aided Mol. Des. 29 (8) (2015)
Saleh Riahi, Christopher N. Rowley
The CHARMM-TURBOMOLE interface for efficient and accurate QM/MM molecular dynamics, free energies, and excited state properties. J. Comput. Chem. 35 (28) (2014)