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Complexes of a Zn-metalloenzyme binding site with hydroxamate-containing ligands. A case for detailed benchmarkings of polarizable molecular mechanics/dynamics potentials when the experimental binding structure is unknown.
Gresh N, Perahia D, de Courcy B, Foret J, Roux C, El-Khoury L, Piquemal JP, Salmon L. Gresh N, et al. Among authors: de courcy b. J Comput Chem. 2016 Dec 15;37(32):2770-2782. doi: 10.1002/jcc.24503. Epub 2016 Oct 4. J Comput Chem. 2016. PMID: 27699809
Conformational analysis of a polyconjugated protein-binding ligand by joint quantum chemistry and polarizable molecular mechanics. Addressing the issues of anisotropy, conjugation, polarization, and multipole transferability.
Goldwaser E, de Courcy B, Demange L, Garbay C, Raynaud F, Hadj-Slimane R, Piquemal JP, Gresh N. Goldwaser E, et al. Among authors: de courcy b. J Mol Model. 2014 Nov;20(11):2472. doi: 10.1007/s00894-014-2472-5. Epub 2014 Nov 1. J Mol Model. 2014. PMID: 25367040
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.
de Courcy B, Pedersen LG, Parisel O, Gresh N, Silvi B, Pilmé J, Piquemal JP. de Courcy B, et al. J Chem Theory Comput. 2010 Mar 12;6(4):1048-1063. doi: 10.1021/ct100089s. J Chem Theory Comput. 2010. PMID: 20419068 Free PMC article.
22 results