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)

Data for manuscript "Adaptive Ensemble Refinement of Protein Structures in High Resolution Electron Microscopy Density Maps with Radical Augmented Molecular Dynamics Flexible Fitting". - Daipayan Sarkar; Hyungro Lee; John W. Vant; Matteo Turilli; Josh Vincent Vermaas; Shantenu Jha; Abhishek Singharoy (Zenodo, 2023)

Adaptive Ensemble Refinement of Protein Structures in High Resolution Electron Microscopy Density Maps with Radical Augmented Molecular Dynamics Flexible Fitting. - Daipayan Sarkar; Hyungro Lee; John W. Vant; Matteo Turilli; Josh Vincent Vermaas; Shantenu Jha; Abhishek Singharoy (J. Chem. Inf. Model., 2023)