Electrostatic embedding in large-scale first principles quantum mechanical calculations on biomolecules

by Fox, Stephen J., Pittock, Chris, Fox, Thomas, Tautermann, Christofer S., Malcolm, Noj, Skylaris, Chris-Kriton
Published 2011

Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies

by Fox, S.J, Pittock, Chris, Tautermann, C.S, Fox, T., Christ, C., Malcolm, N.O.J, Essex, J. W., Skylaris, C.-K
Published 2013