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O Parisel

Explore the profile of O Parisel including associated specialties, affiliations and a list of published articles. Areas
Snapshot
Articles 7
Citations 78
Followers 0
Related Specialties
Chemistry
Biochemistry
Biology
Top 10 Co-Authors
J-P Piquemal
T A Darden
J Pilme
B de Courcy
M Mons
F Piuzzi
L G Pedersen
J Maddaluno
A Merbach
E Toth
Published In
Science
Interdiscip Sci
J Chem Phys
Int J Quantum Chem
J Chem Theory Comput
Affiliations
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Recent Articles
1.
Importance of backdonation in [M-(CO)]p+ complexes isoelectronic to [Au-(CO)]+
Gourlaouen C, Parisel O, Piquemal J
J Chem Phys . 2010 Oct; 133(12):124310. PMID: 20886935
In this contribution, we study several monocarbonyl-metal complexes in order to unravel the contribution of relativistic effects to the metal-ligand bond length and complexation energy. Using scalar density functional theory...
2.
Gas-phase folding of a two-residue model peptide chain: on the importance of an interplay between experiment and theory
Gloaguen E, de Courcy B, Piquemal J, Pilme J, Parisel O, Pollet R, et al.
J Am Chem Soc . 2010 Aug; 132(34):11860-3. PMID: 20687601
In order to assess the ability of theory to describe properly the dispersive interactions that are ubiquitous in peptide and protein systems, an isolated short peptide chain has been studied...
3.
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 L, Parisel O, Gresh N, Silvi B, Pilme J, et al.
J Chem Theory Comput . 2010 Apr; 6(4):1048-1063. PMID: 20419068
Following a previous study by de Courcy et al. ((2009) Interdiscip. Sci. Comput. Life Sci. 1, 55-60), we demonstrate in this contribution, using quantum chemistry, that metal cations exhibit a...
4.
Study of the docking of competitive inhibitors at a model of tyrosinase active site: insights from joint broken-symmetry/Spin-Flip DFT computations and ELF topological analysis
de la Lande A, Maddaluno J, Parisel O, Darden T, Piquemal J
Interdiscip Sci . 2010 Apr; 2(1):3-11. PMID: 20396590
Following our previous study (Piquemal et al., New J. Chem., 2003, 27, 909), we present here a DFT study of the inhibition of the Tyrosinase enzyme. Broken-symmetry DFT computations are...
5.
Lead substitution in synaptotagmin: a case study
van Severen M, Piquemal J, Parisel O
J Phys Chem B . 2010 Mar; 114(11):4005-9. PMID: 20192256
Quantum chemistry computations have been used to investigate the possibility of a Pb(2+)/Ca(2+) substitution in the three calcium sites of the synaptotagmin enzyme. Provided explicit cation solvation is taken into...
6.
Simple Formulas for Improved Point-Charge Electrostatics in Classical Force Fields and Hybrid Quantum Mechanical/Molecular Mechanical Embedding
Cisneros G, Tholander S, Parisel O, Darden T, Elking D, Perera L, et al.
Int J Quantum Chem . 2009 Jul; 108(11):1905-1912. PMID: 19606279
We present a simple damping scheme for point-charge electrostatics that could be used directly in classical force fields. The approach acts at the charge (or monopole) level only and allows...
7.
First solvation shell of the Cu(II) aqua ion: evidence for fivefold coordination
Pasquarello A, Petri I, Salmon P, Parisel O, Car R, Toth E, et al.
Science . 2001 Feb; 291(5505):856-9. PMID: 11157161
We determined the structure of the hydrated Cu(II) complex by both neutron diffraction and first-principles molecular dynamics. In contrast with the generally accepted picture, which assumes an octahedrally solvated Cu(II)...