Open access
Jul 2026
Quantitative Prediction of Exchangeable Proton Chemical Shifts
Accurately predicting NMR chemical shifts of exchangeable protons in solution remains challenging because of the combined influence of solute–solvent interactions and molecular dynamics. We introduce a framework that integrates machine-learning molecular dynamics (ML-MD) with the ShiftML3 machine-learning shielding mod...
O. Socha, Jana Pavlišová, Debashree Manna et al.
· Nature Communications · 2 citations