Mostrando 2 resultados de: 2
Atom Types Independent Molecular Mechanics Method for Pbkp_redicting the Conformational Energy of Small Molecules
ArticleAbstract: We previously implemented a well-known qualitative chemical principle into an accurate quantitativePalabras claves:Autores:Labute P., Liu Z., Moitessier N., Shahamat M., Stephen Jones BarigyeFuentes:scopusUse of Extended-Hückel Descriptors for Rapid and Accurate Pbkp_redictions of Conjugated Torsional Energy Barriers
ArticleAbstract: Over the past few decades, virtual high-throughput screening (vHTS) and molecular dynamics simulatioPalabras claves:Autores:Champion C., Labute P., Liu Z., Moitessier N., Stephen Jones Barigye, Wei W.Fuentes:scopus