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

作者： Zhaomin Liu , Stephen J. Barigye , Moeed Shahamat , Paul Labute , Nicolas Moitessier

关键词: Anomeric effect 、 Lone pair 、 Hydrogen bond 、 Computational chemistry 、 Molecular dynamics 、 Conformational isomerism 、 Alpha effect 、 Chemistry 、 Molecule 、 Hyperconjugation

摘要: We previously implemented a well-known qualitative chemical principle into an accurate quantitative model computing relative potential energies of conformers. According to this …