Mapping Conformational Space of All 8000 Tripeptides by Quantum Chemical Methods: What Strain Is Affordable within Folded Protein Chains?
Journal of Physical Chemistry B 125 (1): 58–69 (2021)
Ligand Strain and Its Conformational Complexity Is a Major Factor in the Binding of Cyclic Dinucleotides to STING Protein
Angewandte Chemie International Edition 60 (18): 10172-10178 (2021)
Conformational energies and equilibria of cyclic dinucleotides in vacuo and in solution: computational chemistry vs. NMR experiments
Physical Chemistry Chemical Physics 23 (12): 7280-7294 (2021)
Protein–Ligand Interactions in the STING Binding Site Probed by Rationally Designed Single-Point Mutations: Experiment and Theory
Biochemistry 60 (8): 607–620 (2021)