Hydrogen bonding of DNA base pairs by consistent charge equilibration method combined with universal force field

摘要

By combining the consistent charge equilibration (CQEq) method with universal force field (UFF), we developed the CQEq with UFF (CUFF) method and confirmed its efficiency for investigating the hydrogen bonding of DNA base pairs. By using the new parameters together with reduced van der Waals radii for hydrogen atoms, the CUFF method was capable of yielding hydrogen-bonding lengths and energies comparable with those by correlated ab initio MP2 calculations. (C) 2003 Elsevier Science B.V. All rights reserved. [References: 18]