1w96 ligand (Soraphen A) is one of the examples for testing of ConfBuster conformers generator. X. Barbeau, A.T. Vincent, P. Lagüe,
"ConfBuster: Open-Source Tools for Macrocycle Conformational Search and Analysis",
Journal of Open Research Software, 2018, 6 (1).
ConfBuster results
Structures from github
were additionally optimized by newton program from Tinker package (MMFF94 force field)
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)
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Conformers which are found in both ConfBuster and Tinker sets
(energy window 10 kcal/mol) are labeled by red.
Tinker results
Conformers generator: scan from
Tinker package (MMFF94 force field).
18867 conformers were found in energy window 20 kcal/mol.
Diagram below shows only first 300 conformers (up to 7 kcal/mol).
All conformers are contained in archive (25 Mb).
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)