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Research
Activities
Quantum
molecular modeling of biomolecules.
Foldamers,
Conceptual DFT.
In
the Organic synthesis and Biostructures group, pseudopeptidic
moieties of the N-aminopeptide or hydrazinopeptide type are
synthesized, and then turned into oligomers with well defined
conformational properties. These foldamers are then
functionnalized. My modeling activity can take place at the
macromolecular level (oligomers conformational space analysis)
and also at the molecular level (understanding of the
interactions within the monomers). There is also a theoretical
interest in studying these molecules : the comprehension of the
reactivity of the functions containing various nitrogens
(N-aminopeptides, hydrazinopeptides…), which are new in
the biomolecular field. This is achieved by using the tools of
conceptual DFT.
Electronic
density topological analysis & hydrogen bonding.
Hydrogen
bonding studies are of utmost importance in the field of
biomolecules. I am using the topological analysis of the
electronic density (within the AIM
paradigm) to assess their strength. This tool is especially
efficient when the hydrogen bonding network is ambiguous :
Nucleosides present intramolecular hydrogen bonds of the C-H...O
type. Another example is the guanine tetrads, where the nucleic
bases are linked by bifurcated hydrogen bonds. (see
publications)
Science
and Technology Studies .
Activities of modeling in computational
chemistry.
Computational
chemistry represents a community of scientists that appeared at
the same time as the computer. This community possesses a strong
link to its tool : the computer. Very early in history, it has
been an important consumer of computational resources ; it is
now a minor user. This is linked to the fact that for
computational chemistry, hardware is less and less a limitative
factor. One of the consequences is that software is now more and
more of a pressure on the scientific activity, rather than
hardware, which leads to issues brought by the software activity
(commercial or not, open source or not...). To analyze, and
eventually to generalize this evolution of scientific activity,
we need a science and technology study made by historians,
specialized in modelling activities.
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Recent
publications & communications
The
"hydrazinoturn" hydrogen bonding network in
hydrazinopeptides and aza-beta3-peptides as probed by an AIM
topological analysis of the electronic density. Cyrille Simo,
Arnaud Salaün, Clément Arnarez, Lucie Delemotte,
Alexandre Haegy, Ali Kachmar, Adèle D. Laurent, Jennifer
Thomas, Brigitte Jamart-Grégoire, Philippe Le Grel and
Alexandre Hocquet, J. Mol. Struct. (THEOCHEM), 869, 2008, 41-46.
"A
conceptual DFT study of hydrazino peptides: Assessment of the
nucleophilicity of the nitrogen atoms by means of the dual
descriptor Δf(r)" C. Morell, A. Hocquet, A. Grand, B.
Jamart-Grégoire, J. Mol. Stuct. (THEOCHEM), 849, 2008,
46-51.
(Abstract)
« Pratiques
de modélisation : liens entre le chimiste théoricien
et l'ordinateur » : Communication at the Journées
d'histoire de la chimie, September 2007.
"A
conceptual DFT study of N-amino and hydrazino peptides :
Assesment of the nucleophilicity of the nitrogen atoms by means
of the dual descriptor Df(r)
" : Poster
at the ECCC11
conference, April 2007.
"N-(3-Amino-1H-isoindol-1-ylidene)-R-carbohydrazides
and Their Amide-Type Isomerism" O. Hordiyenko, A. Biitseva,
M. Kornilov, N. Brosse, A. Hocquet, B. Jamart-Grégoire,
O. Shishkin, R. Zubatyuk Eur. J. Org. Chem., 12, 2006,
2833-2842. Abstract
"Interaction
of sodium and potassium ions with sandwiched cytosine-,
guanine-, thymine-, and uracil-base tetrads" M. Meyer, A.
Hocquet, J. Sühnel, J. Comput. Chem., 26, 2005, 352-364
Abstract
"N-aminopeptides
as peptidonucleic acids building blocks : a DFT and AIM study"
: Poster au congrès ECCC10,
2005.
"Intramolecular
interactions along the reaction path in the keto-enol
tautomerism: Fukui functions as local softnesses and charges as
local hardness" A. Hocquet, A. Toro-Labbé, H.
Chermette, J. Mol. Stuct. (THEOCHEM), 686, 2004, 213-218.
(Abstract)
"L
-nucleotides and 8-methylguanine of
d(C1m8G2C3G4C5LG6LC7G8C9G10)2 act cooperatively to promote a
left-handed helix under physiological salt conditions" I.
Cherrak, O. Mauffret, F. Santamaria, A. Hocquet, M. Ghomi, B.
Rayner, S. Fermandjian, Nucleic Acids Research, 2003, Vol. 31,
No. 23 6986-6995. (Abstract)
Poster
au congrès Horizons
in hydrogen bond research à Berlin, 2003.
"An
AIM topological analysis of Guanine tetrads interacting with
metals" G. Louit, A. Hocquet, M. Ghomi, M. Meyer, J.
Suehnel , Phys. Chem. Comm. , 2003, 6, 1-5.
(Abstract)
"Are
Guanine tetrads stabilised by bifurcated hydrogen bonds ? An AIM
topological analysis of the electronic density" G. Louit,
A. Hocquet, M. Ghomi, M. Meyer, J. Suehnel , Phys. Chem. Comm.,
2002, 5 (15), 94-98. (Abstract)
"Intramolecular
hydrogen bonding in ribonucleosides : an AIM topological study
of the electronic density" G. Louit, A. Hocquet M. Ghomi,
Physical Chemistry Chemical Physics, 2002, 3843-3848. (Abstract)
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