Development, validations and applications of ab initio QC molecular mechanics/dynamics potentials

Nohad Gresh
Laboratoire de Chimie Théorique, Université Pierre et Marie Curie, Paris, France

Mercredi 14 Mars 2018, 11h00
bibliothèque LCT, tour 12 - 13, 4^ème étage

We present recent results on the validations and applications of the SIBFA polarizable molecular mechanics/dynamics procedure [1]. We focus on the issues of separability, non-isotropy and non-additivity. Two very recent validation examples are then presented: the channeling of alkali cations across two stacked guanine tetramers [2], and ligand binding to the di-zinc recognition site of Zn-dependent metalloenzymes [3]. Perspectives on extensions on a very large scale will be considered.
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References :
[1] N. Gresh, G. Andres Cisneros, T. A. Darden, and J.-P. Piquemal J. Chem. Theory Comput. 2007, 3, 1960.
[2] N. Gresh, S. Naseem-Khan, L. Lagardère, J.-P. Piquemal, J. E. Sponer, and J. Sponer J. Chem. Phys. B 2017, 121/i>, 3997.
[3] K. Kwapien, M. Damergi, S. Nader, L. El Khoury, Z. Hobaika, R. G. Maroun, J.-P. Piquemal, L.Gavara, D. Berthomieu, J.-F. Hernandez, and N. Gresh J. Chem. Phys. B 2017, 121, 6295.