Embracing chemical and structural diversity with UCONGA: A universal conformer generation and analysis program

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dc.contributor.authorGunby, Nathaniel
dc.contributor.authorMasters, Sarah
dc.contributor.authorCrittenden, Deborah
dc.date.accessioned2023-03-16T22:41:06Z
dc.date.available2023-03-16T22:41:06Z
dc.date.issued2017en
dc.date.updated2023-02-13T02:07:52Z
dc.description.abstract© 2017 Elsevier Inc. Molecular properties depend on molecular structure, so the first step in any computational chemistry investigation is to generate all thermally accessible conformers. Typically it is necessary to make a trade-off between the number of conformers to be explored and the accuracy of the method used to calculate their energies. Ab initio potential energy surface scans can, in principle, be applied to any molecule, but their conformational cost scales poorly with both molecular size and dimensionality of the search space. Specialized conformer generation techniques rely on parameterized force fields and may also use knowledge-based rules for generating conformers, and are typically only available for drug-like organic molecules. Neither approach is well-suited to generating or identifying chemically sensible conformers for larger non-organic molecules. The Universal CONformer Generation and Analysis (UCONGA) program package fills this niche. It requires no parameters other than built-in atomic van der Waals radii to generate comprehensive ensembles of sterically-allowed conformers, for molecules of arbitrary composition and connectivity. Analysis scripts are provided to identify representative structures from clusters of similar conformers, which may be further refined by subsequent geometry optimization. This approach is particularly useful for molecules not described by parameterized force fields, as it minimizes the number of computationally intensive ab initio calculations required to characterize the conformer ensemble. We anticipate that UCONGA will be particularly useful for computational and structural chemists studying flexible non-drug-like molecules.en
dc.identifier.citationGunby NR, Masters SL, Crittenden DL (2017). Embracing chemical and structural diversity with UCONGA: A universal conformer generation and analysis program. Journal of Molecular Graphics and Modelling. 77. 286-294.en
dc.identifier.doihttp://doi.org/10.1016/j.jmgm.2017.09.007
dc.identifier.issn1093-3263
dc.identifier.issn1873-4243
dc.identifier.urihttps://hdl.handle.net/10092/105241
dc.languageeng
dc.language.isoenen
dc.publisherElsevier BVen
dc.rightsAll rights reserved unless otherwise stateden
dc.rights.urihttp://hdl.handle.net/10092/17651en
dc.subjectSoftwareen
dc.subjectMolecular conformationen
dc.subjectComputer simulationen
dc.subjectDrug designen
dc.subjectStructural chemistryen
dc.subjectInorganic chemistryen
dc.subject.anzsrc0307 Theoretical and Computational Chemistryen
dc.subject.anzsrc0601 Biochemistry and Cell Biologyen
dc.subject.anzsrc0803 Computer Softwareen
dc.subject.anzsrcFields of Research::34 - Chemical sciences::3407 - Theoretical and computational chemistry::340701 - Computational chemistryen
dc.subject.anzsrcFields of Research::34 - Chemical sciences::3401 - Analytical chemistry::340199 - Analytical chemistry not elsewhere classifieden
dc.subject.anzsrcFields of Research::46 - Information and computing sciences::4601 - Applied computing::460104 - Applications in physical sciencesen
dc.titleEmbracing chemical and structural diversity with UCONGA: A universal conformer generation and analysis programen
dc.typeJournal Articleen
uc.collegeFaculty of Science
uc.departmentSchool of Physical & Chemical Sciences
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