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)

Automated computational screening of the thiol reactivity of substituted alkenes. - Jennifer M. Smith; Christopher N. Rowley (J. Comput. Aided Mol. Des., 2015)

Simulation-Based Approaches for Determining Membrane Permeability of Small Compounds. - Christopher T. Lee; Jeffrey Comer; Conner Herndon; Nelson Leung 003; 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)

How Reactive are Druggable Cysteines in Protein Kinases? - Ernest Awoonor-Williams; Christopher N. Rowley (J. Chem. Inf. Model., 2018)

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 003; Axel D. Becke; Benoît Roux; Christopher N. Rowley (J. Comput. Chem., 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)

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)

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)