Search - Archive ouverte HAL Access content directly

Filter your results

5 Results
authFullName_s : B. de Courcy

Understanding selectivity of hard and soft metal cations within biological systems using the subvalence concept. I. Application to blood coagulation: direct cation-protein electronic effects vs. indirect interactions through water networks.

B. de Courcy , L. G. Pedersen , O. Parisel , N. Gresh , B. Silvi , et al.
Journal of Chemical Theory and Computation, 2010, 6 (4), pp.1048-1063. ⟨10.1021/ct100089s⟩
Journal articles hal-00996393v1

Importance of lone pair interactions/redistribution in hard and soft ligands within the active site of alcohol dehydrogenase Zn-metalloenzyme: Insights from electron localization function

B. de Courcy , N. Gresh , J.-P. Piquemal
INTERDISCIPLINARY SCIENCES-COMPUTATIONAL LIFE SCIENCES, 2009, 1 (1), pp.55-60. ⟨10.1007/s12539-008-0027-0⟩
Journal articles hal-02126823v1

Unraveling interactions in large complex systems using quantum chemistry interpretative techniques and new generation polarizable force fields

R. Chaudret , B. de Courcy , A. Marjolin , M.-C. van Severen , P. Ren , et al.
INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009: (ICCMSE 2009), 2009, Rhodes, Greece. pp.699-702
Conference papers hal-02126865v1

Polarizable water molecules in ligand-macromolecule recognition. Impact on the relative affinities of competing pyrrolopyrimidine inhibitors for FAK kinase.

B. de Courcy , J. P. Piquemal , C. Garbay , N. Gresh
Journal of the American Chemical Society, 2010, 132, pp.3312
Journal articles hal-00494585v1

Gas-phase folding of a two-residue model peptide chain: on the importance of an interplay between experiment and theory.

Eric Gloaguen , B. de Courcy , J.-P. Piquemal , J. Pilmé , O. Parisel , et al.
Journal of the American Chemical Society, 2010, 132 (34), pp.11860-3. ⟨10.1021/ja103996q⟩
Journal articles hal-00915204v1