| Literature DB >> 18083559 |
Haizhen Zhong1, Karl N Kirschner, Moses Lee, J Phillip Bowen.
Abstract
The 3ns unrestrained MD simulations were carried out on the DNA/duocarmycin complex based on (1) the classic RESP charge model, and (2) the QM-polarized ligand docking (QPLD)-based charge model. The RMSDs of the trajectories and the DeltaG(bind) of the QPLD model perform much better than the RESP model, with the DeltaG(bind) estimation for QPLD model (-16.11 kcal/mol) versus DeltaG(bind) estimation for RESP model (-10.05 kcal/mol).Entities:
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Year: 2007 PMID： 18083559 DOI： 10.1016/j.bmcl.2007.11.090
Source DB: PubMed Journal: Bioorg Med Chem Lett ISSN： 0960-894X Impact factor: 2.823