Title of article
Binding free energy calculation for duocarmycin/DNA complex based on the QPLD-derived partial charge model
Author/Authors
Haizhen Zhong، نويسنده , , Karl N. Kirschner، نويسنده , , Moses Lee، نويسنده , , J. Phillip Bowen، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2008
Pages
4
From page
542
To page
545
Abstract
The 3 ns 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 ΔGbind of the QPLD model perform much better than the RESP model, with the ΔGbind estimation for QPLD model (−16.11 kcal/mol) versus ΔGbind estimation for RESP model (−10.05 kcal/mol).
Keywords
MM/GBSA , MD simulations , DNA/duocarmycin complex , RESP charge model , QM-polarized ligand docking (QPLD)
Journal title
Bioorganic & Medicinal Chemistry Letters
Serial Year
2008
Journal title
Bioorganic & Medicinal Chemistry Letters
Record number
799012
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