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The Journal of Chemical Physics
|
October 5, 2010
Importance of backdonation in [M-(CO)]p+ complexes isoelectronic to [Au-(CO)]+
C Gourlaouen, O Parisel, J-P Piquemal
Interdisciplinary Sciences, Computational Life Sciences
|
July 20, 2010
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
The Journal of Physical Chemistry. B
|
March 3, 2010
Lead substitution in synaptotagmin: a case study
M-C van Severen, J-P Piquemal, O Parisel
Journal of Chemical Theory and Computation
|
May 10, 2017
Capturing Many-Body Interactions with Classical Dipole Induction Models
Chengwen Liu, Rui Qi, Qiantao Wang, et al.
Interdisciplinary Sciences, Computational Life Sciences
|
April 17, 2010
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
A de la Lande, J Maddaluno, O Parisel, et al.
Journal of Chemical Theory and Computation
|
April 27, 2010
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, et al.
Physical Chemistry Chemical Physics : PCCP
|
January 15, 2014
Unraveling non-covalent interactions within flexible biomolecules: from electron density topology to gas phase spectroscopy
R Chaudret, B de Courcy, J Contreras-García, et al.
International Journal of Quantum Chemistry
|
July 17, 2009
Simple Formulas for Improved Point-Charge Electrostatics in Classical Force Fields and Hybrid Quantum Mechanical/Molecular Mechanical Embedding
G A Cisneros, S Na-Im Tholander, O Parisel, et al.
Journal of the American Chemical Society
|
August 7, 2010
Gas-phase folding of a two-residue model peptide chain: on the importance of an interplay between experiment and theory
E Gloaguen, B de Courcy, J-P Piquemal, et al.
Page
of 1
Search research articles
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Showing results (1-10 of 9) with videos related to
Sort By:
Page
of 1
The Journal of Chemical Physics
|
October 5, 2010
Importance of backdonation in [M-(CO)]p+ complexes isoelectronic to [Au-(CO)]+
C Gourlaouen, O Parisel, J-P Piquemal
Interdisciplinary Sciences, Computational Life Sciences
|
July 20, 2010
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
The Journal of Physical Chemistry. B
|
March 3, 2010
Lead substitution in synaptotagmin: a case study
M-C van Severen, J-P Piquemal, O Parisel
Journal of Chemical Theory and Computation
|
May 10, 2017
Capturing Many-Body Interactions with Classical Dipole Induction Models
Chengwen Liu, Rui Qi, Qiantao Wang, et al.
Interdisciplinary Sciences, Computational Life Sciences
|
April 17, 2010
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
A de la Lande, J Maddaluno, O Parisel, et al.
Journal of Chemical Theory and Computation
|
April 27, 2010
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, et al.
Physical Chemistry Chemical Physics : PCCP
|
January 15, 2014
Unraveling non-covalent interactions within flexible biomolecules: from electron density topology to gas phase spectroscopy
R Chaudret, B de Courcy, J Contreras-García, et al.
International Journal of Quantum Chemistry
|
July 17, 2009
Simple Formulas for Improved Point-Charge Electrostatics in Classical Force Fields and Hybrid Quantum Mechanical/Molecular Mechanical Embedding
G A Cisneros, S Na-Im Tholander, O Parisel, et al.
Journal of the American Chemical Society
|
August 7, 2010
Gas-phase folding of a two-residue model peptide chain: on the importance of an interplay between experiment and theory
E Gloaguen, B de Courcy, J-P Piquemal, et al.
Page
of 1