Atom Types Independent Molecular Mechanics Method for Predicting the Conformational Energy of Small Molecules

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dc.contributor.authorLiu, Zhaomin
dc.contributor.authorBarigye, Stephen J.
dc.contributor.authorShahamat, Moeed
dc.contributor.authorLabute, Paul
dc.contributor.authorMoitessier, Nicolas
dc.date.accessioned2023-02-09T14:32:44Z
dc.date.available2023-02-09T14:32:44Z
dc.date.issued2018
dc.description.abstractWe previously implemented a well-known qualitative chemical principle into an accurate quantitative model computing relative potential energies of conformers. According to this principle, hyperconjugation strength correlates with electronegativity of donors and acceptors. While this earlier version of our model applies to σ bonds, lone pairs, disregarded in this earlier version, also have a major impact on the conformational preferences of molecules. Among the well-established principles used by organic chemists to rationalize some organic chemical behaviors are the anomeric effect, the alpha effect, basicity, and nucleophilicity. These effects are directly related to the presence of lone pairs. We report herein our effort to incorporate lone pairs into our model to extend its applicability domain to any saturated small molecules. The developed model H-TEQ 2 has been validated on a wide variety of molecules from polyaromatic molecules to carbohydrates and molecules with high heteroatoms/carbon ratios. Interestingly, this method, in contrast to common force field-based methods, does not rely on atom types and is virtually applicable to any organic molecules.en_US
dc.identifier.citationLiu, Z., Barigye, S. J., Shahamat, M., Labute, P., & Moitessier, N. (2018). Atom types independent molecular mechanics method for predicting the conformational energy of small molecules. Journal of chemical information and modeling, 58(1), 194-205.https://doi.org/10.1021/acs.jcim.7b00645en_US
dc.identifier.urihttps://nru.uncst.go.ug/handle/123456789/7682
dc.language.isoenen_US
dc.publisherJournal of chemical information and modelingen_US
dc.subjectAtomen_US
dc.subjectMoleculesen_US
dc.subjectH-TEQ 2en_US
dc.titleAtom Types Independent Molecular Mechanics Method for Predicting the Conformational Energy of Small Moleculesen_US
dc.typeArticleen_US
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