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Binding free energy calculation for duocarmycin/DNA complex based on the QPLD-derived partial charge model
| Document Type: | Article |
|---|---|
| Language: | English |
| Author: | Haizhen Zhong, Karl N. Kirschner, Moses Lee, J. Phillip Bowen |
| Parent Title (English): | Bioorganic & Medicinal Chemistry Letters |
| Volume: | 18 |
| Issue: | 2 |
| Number of pages: | 4 |
| First Page: | 542 |
| Last Page: | 545 |
| ISSN: | 0960-894X |
| DOI: | https://doi.org/10.1016/j.bmcl.2007.11.090 |
| Publisher: | Elsevier |
| Date of first publication: | 2007/11/28 |
| Keyword: | DNA/duocarmycin complex; MD simulations; MM/GBSA; QM-polarized ligand docking (QPLD); RESP charge model |
| Dewey Decimal Classification (DDC): | 5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften |
| Entry in this database: | 2021/05/18 |
