Simple formulas for improved point-charge electrostatics in classical force fields and hybrid quantum mechanical/molecular mechanical embedding

G. Cisneros (1) , S. Na-Im Tholander (2) , O. Parisel (2) , T. Darden (3) , D. Elking (3) , L. Perera (3) , J.-P. Piquemal (2)

1 Wayne State University [Detroit]
2 LCT - Laboratoire de chimie théorique
3 NIEHS-NIH - National Institute of Environmental Health Sciences [Durham, NC, USA]

Domaines: Chimie; Chimie théorique et/ou physique

G. Cisneros, S. Na-Im Tholander, O. Parisel, T. Darden, D. Elking, et al.. Simple formulas for improved point-charge electrostatics in classical force fields and hybrid quantum mechanical/molecular mechanical embedding. International Journal of Quantum Chemistry, 2008, 108 (11), pp.1905-1912. ⟨10.1002/qua.21675⟩. ⟨hal-02126814⟩