Author/Authors :
Ogawa، نويسنده , , Tetsuji and Kurita، نويسنده , , Noriyuki and Sekino، نويسنده , , Hideo and Kitao، نويسنده , , Osamu and Tanaka، نويسنده , , Shigenori، نويسنده ,
Abstract :
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.
