Study of the docking of competitive inhibitors at a model of tyrosinase active site: insights from joint broken-symmetry/Spin-Flip DFT computations and ELF topological analysis

Autor de la Lande, A., Maddaluno, J., Parisel, O., Darden, T. A., Piquemal, J-P
Vydáno 2010

Simple Formulas for Improved Point-Charge Electrostatics in Classical Force Fields and Hybrid Quantum Mechanical/Molecular Mechanical Embedding

Autor Cisneros, G. A., Tholander, S. Na-Im, Parisel, O., Darden, T. A., Elking, D., Perera, L., Piquemal, J.-P.
Vydáno 2008

Understanding selectivity of hard and soft metal cations within biological systems using the subvalence concept. I. Application to blood coagulation: direct cation-protein electron...

Autor de Courcy, B., Pedersen, L. G., Parisel, O., Gresh, N., Silvi, B., Pilmé, J., Piquemal, J.-P.
Vydáno 2010