Ema Chaloupecká

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Latest publications

Accurate and Efficient NMR Crystallography through Machine-Learning Geometry Optimization and Shielding Prediction

E. Chaloupecká O. Socha M. Dračínský

Journal of Physical Chemistry Letters 17 (35): 10115–10121 (2026)

Diverging errors: A comparison of DFT and machine-learning predictions of NMR shieldings

E. Chaloupecká O. Socha M. Dračínský

Solid State Nuclear Magnetic Resonance 138: 102019 (2025)

Structure–activity relationship study of small-molecule inhibitor of Atg12-Atg3 protein–protein interaction

K. Škach J. Böserle G. C. Nuta P. Břehová S. Bialik N. Kozer H. Barr E. Chaloupecká A. Kimchi R. Nencka

Bioorganic and Medicinal Chemistry Letters 112: 129939 (2024)

NMR crystallography of amino acids

E. Chaloupecká V. Tyrpekl K. Bártová Y. Nishiyama M. Dračínský

Solid State Nuclear Magnetic Resonance 130: 101921 (2024)