Flexible Fitting of Small Molecules into Electron Microscopy Maps Using Molecular Dynamics Simulations with Neural Network Potentials.
John W. VantShae-Lynn J. LaheyKalyanashis JanaMrinal ShekharDaipayan SarkarBarbara H. MunkUlrich KleinekathöferSumit MittalChristopher N. RowleyAbhishek SingharoyPublished in: J. Chem. Inf. Model. (2020)