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This dataset derived results are published in:
Manuscript title: Equilibrium between tri- and tetra-coordinate chalcogenuranes is critical for cysteine protease inhibition
Journal: J. Comput. Chem.
DOI: 10.1002/jcc.26535
View as
- ROOT
- opt
- SH2_novo
- Se_Cl_cys
- Se_OH_cys
- Se_cys2
- Sulfox
- const_cys+sh
- cys
- cys+sh_dubleto
- cys_cyclic
- cys_sh+
- cys_sh2
- cys_sh_cl
- cys_sh_oh
- ion_cys
- sp
- SH2_novo
- cys
- cys_cyclic
- cys_sh+
- cys_sh2
- cys_sh_cl
- cys_sh_oh
- ion_cys
- opt
