L. S. Devi-Kesavan

Molecular dynamics simulations of the catalytic pathway of a cysteine protease: a combined QM/MM study of human cathepsin K.

Jiali Gao, Shuhua Ma, Jiali Gao, 2007, Journal of the American Chemical Society.

Semiempirical QM/MM potential with simple valence bond (SVB) for enzyme reactions. Application to the nucleophilic addition reaction in haloalkane dehalogenase

M. Garcia-Viloca, J. Gao, L. S. Devi-Kesavan, 2003 .

Dynamics of an enzymatic substitution reaction in haloalkane dehalogenase.

Jiali Gao, Xavier Prat-Resina, Mireia Garcia-Viloca, 2004, Journal of the American Chemical Society.