Publications

In our new publication titled "external page Neural Network Potential with Multi-Resolution Approach Enables Accurate Prediction of Reaction Free Energies in Solution", which was published recently in J. Am. Chem. Soc., we have developed a graph neural network potential with anisotropic message passing for ML/MM MD simulations.

Our benchmarking of four commonly used small-molecule force fields for the generation of conformational ensembles of non-peptidic macrocycles that agree with NMR NOESY measurements is shown in "external page Validating Small-Molecule Force Fields for Macrocyclic Compounds Using NMR Data in Different Solvents", which was published recently in J. Chem. Inf Model.

We developed an approach for describing and estimating the conformational flexibility of organic molecules shown in "external page Understanding and Quantifying Molecular Flexibility: Torsion Angular Bin Strings", which was published recently in J. Chem. Inf. Model.