|
|
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 articles
hal-00996393v1
|
Share
Gmail
Facebook
Twitter
LinkedIn
More
|
|
|
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
Journal articles
hal-02126823v1
|
Share
Gmail
Facebook
Twitter
LinkedIn
More
|
|
|
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
|
Share
Gmail
Facebook
Twitter
LinkedIn
More
|
|
|
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
|
Share
Gmail
Facebook
Twitter
LinkedIn
More
|
|
|
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 articles
hal-00915204v1
|
Share
Gmail
Facebook
Twitter
LinkedIn
More
|