POXTRD is minimal model from the article O. Gutten, D. Bím, J. Řezáč, L. Rulíšek,
"Macrocycle Conformational Sampling by DFTD3/COSMO-RS Methodology",
J. Chem. Inf. Model., 2018, 58 (1), pp 48–60
Conformers generator: scan from
Tinker (MMFF94 force field).
1390 conformers were found in energy window 20 kcal/mol.
Geometry optimization by DFT/PBE/L1 (PRIRODA program, basis like cc-pCVTZ)
in gas phase without D3 and thermochemical corrections.
931 unique DFT-conformers remained after elimination of redundant structures by
conformers script.
R-structures (blue) are conformers from
SI of Gutten's article:
R1: zip://SI_data/protocols_3.2/structures/POXTRD_defMDLLMOD_postQMgp.xyz
R2: zip://SI_data/protocols_3.2/structures/POXTRD_PM6MD_postQMgp.xyz
R3: zip://SI_data/protocols_3.2/structures/POXTRD_PM6MDextras_postQMgp.xyz
On figure(s) below click on the level title to download xyz file
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Click on energy level to view 3D structure in browser (run JSmol)
