{"paper":{"title":"Molecular Dynamics Study of Conformations of Beta-Cyclodextrin and its Eight Derivatives in Four Different Solvents","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["physics.bio-ph","physics.chem-ph"],"primary_cat":"cond-mat.soft","authors_text":"Jirasak Wong-Ekkabut, Mikko Karttunen, Wasinee Khuntawee","submitted_at":"2017-08-02T12:03:57Z","abstract_excerpt":"Understanding the atomic level interactions and the resulting structural characteristics is required for developing beta-cyclodextrin ($\\beta$CD) derivatives for pharmaceutical and other applications. The effect of four different solvents on the structures of the native $\\beta$CD and its hydrophilic (methylated $\\beta$CD; ME$\\beta$CD and hydroxypropyl $\\beta$CD; HP$\\beta$CD) and hydrophobic derivatives (ethylated $\\beta$CD; ET$\\beta$CD) were explored using molecular dynamics (MD) simulations and solvation free energy calculations. The native $\\beta$CD, 2-ME$\\beta$CD, 6-ME$\\beta$CD, 2,6-DM$\\bet"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1708.00714","kind":"arxiv","version":1},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}