Compute Multidimensional Sterimol Parameters for Conformationally-Flexible Substituents


An automated computational workflow which computes multidimensional Sterimol parameters. For flexible molecules or substituents, the program will generate & optimize a conformational ensemble, and produce Boltzmann-weighted Sterimol parameters. It has been developed as a PyMol plugin and can be run from within the graphical user interface.

wSterimol is freely available (MIT license) from GitHub.

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Conformational Effects on Physical-Organic Descriptors – the Case of Sterimol Steric Parameters

Brethomé, A. V.; Fletcher, S. P.; Paton, R. S. ChemRxiv Preprint 2018, DOI:10.26434/chemrxiv.7125656.v1

informatics sterimol noncovalent interactions design

Computational Ligand Design in Enantio- and Diastereoselective Ynamide [5+2] Cycloisomerization

Straker, R.; Peng, Q.; Mekareeya, A.; Paton, R. S.; Anderson, E. A. Nat. Commun. 2016, 7, 10109

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Enantioselective Desymmetrization of Prochiral Cyclohexanones via Organocatalytic Intramolecular Michael Additions to α,β-Unsaturated Esters

Gammack-Yamaguta, A. D.; Datta, S.; Jackson, K. E.; Stegbauer, L.; Paton, R. S.; Dixon, D. J. Angew. Chem. Int. Ed. 2015, 127, 4981−4985

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