Journal Article 5 conformers isomerization 2 isomers 2 reaction pathways 2 transition structures 2 DFT 1 mehr ... Proteins 1 ROSETTA 1 Research Support, Non-U.S. Gov't 1 amino acid 1 clusters 1 constraints 1 elastic network model 1 explicit and implicit solvation 1 geometry prediction 1 graph neural network 1 infrared spectra 1 liquid 1 machine learning 1 normal modes 1 tight binding 1 weniger ...