Design Of Next Generation Force Fields From AB Initio Computations: Beyond Point Charges Electrostatics

G.A. Cisneros (1) , T.A. Darden (2) , N. Gresh (3) , J. Pilme (4) , P. Reinhardt (5) , O. Parisel (5) , J. Piquemal (5)

1 Wayne State University [Detroit]
2 NIEHS-NIH - National Institute of Environmental Health Sciences [Durham, NC, USA]
3 UPD5 - Université Paris Descartes - Paris 5
4 LCT - Laboratoire de chimie théorique
5 LCT - Laboratoire de chimie théorique

Domaines: Chimie théorique et/ou physique

G.A. Cisneros, T.A. Darden, N. Gresh, J. Pilme, P. Reinhardt, et al.. Design Of Next Generation Force Fields From AB Initio Computations: Beyond Point Charges Electrostatics. Multi-scale Quantum Models for Biocatalysis: Modern Techniques and Applications, Springer Netherlands, pp.137-172, 2009. ⟨hal-02127328⟩