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 Rowley, and Abhishek Singharoy. Chem. Inf. Model. 2020, 60, 5, 2591–2604, https://doi.org/10.1021/acs.jcim.9b01167