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Nohad Gresh
Nohad Gresh
CNRS
Verified email at lct.jussieu.fr - Homepage
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Cited by
Year
Anisotropic, polarizable molecular mechanics studies of inter-and intramolecular interactions and ligand− macromolecule complexes. A bottom-up strategy
N Gresh, GA Cisneros, TA Darden, JP Piquemal
Journal of chemical theory and computation 3 (6), 1960-1986, 2007
4062007
Towards a force field based on density fitting
JP Piquemal, GA Cisneros, P Reinhardt, N Gresh, TA Darden
The Journal of chemical physics 124 (10), 2006
2272006
Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields
L Lagardère, LH Jolly, F Lipparini, F Aviat, B Stamm, ZF Jing, M Harger, ...
Chemical science 9 (4), 956-972, 2018
2072018
Theoretical studies of molecular conformation. Derivation of an additive procedure for the computation of intramolecular interaction energies. Comparison with ab initio SCF …
N Gresh, P Claverie, A Pullman
Theoretica chimica acta 66, 1-20, 1984
1881984
Cation binding to biomolecules: V. Binding of alkali and alkaline-earth cations to the phosphate group Conformational effects on the phosphodiester linkage and the polar head …
B Pullman, N Gresh, H Berthod, A Pullman
Theoretica chimica acta 44, 151-163, 1977
187*1977
Improved formulas for the calculation of the electrostatic contribution to the intermolecular interaction energy from multipolar expansion of the electronic distribution
JP Piquemal, N Gresh, C Giessner-Prettre
The Journal of Physical Chemistry A 107 (48), 10353-10359, 2003
1612003
Energetics of Zn2+ binding to a series of biologically relevant ligands: A molecular mechanics investigation grounded on ab initio self‐consistent field …
N Gresh
Journal of computational chemistry 16 (7), 856-882, 1995
1521995
Intermolecular interactions: Reproduction of the results of ab initio supermolecule computations by an additive procedure
N Gresh, P Claverie, A Pullman
International Journal of Quantum Chemistry 16 (S13), 243-253, 1979
1501979
Comparative binding energetics of Mg2+, Ca2+, Zn2+, and Cd2+ to biologically relevant ligands: Combined ab initio SCF supermolecule and molecular …
N Gresh, DR Garmer
Journal of computational chemistry 17 (12), 1481-1495, 1996
1291996
A theoretical investigation on the sequence selective binding of daunomycin to double-stranded polynucleotides
KX Chen, N Gresh, B Pullman
Journal of Biomolecular Structure and Dynamics 3 (3), 445-466, 1985
1291985
Toward a Separate Reproduction of the Contributions to the Hartree− Fock and DFT Intermolecular Interaction Energies by Polarizable Molecular Mechanics with the SIBFA Potential
JP Piquemal, H Chevreau, N Gresh
Journal of Chemical Theory and Computation 3 (3), 824-837, 2007
1212007
A comprehensive energy component analysis of the interaction of hard and soft dications with biological ligands
DR Garmer, N Gresh
Journal of the American Chemical Society 116 (8), 3556-3567, 1994
1211994
Many-body effects in systems of peptide hydrogen-bonded networks and their contributions to ligand binding: a comparison of the performances of DFT and polarizable molecular …
H Guo, N Gresh, BP Roques, DR Salahub
The Journal of Physical Chemistry B 104 (41), 9746-9754, 2000
1172000
General model for treating short-range electrostatic penetration in a molecular mechanics force field
Q Wang, JA Rackers, C He, R Qi, C Narth, L Lagardere, N Gresh, ...
Journal of chemical theory and computation 11 (6), 2609-2618, 2015
1162015
Intermolecular interactions: Elaboration on an additive procedure including an explicit charge‐transfer contribution
N Gresh, P Claverie, A Pullman
International journal of quantum chemistry 29 (1), 101-118, 1986
1111986
Key role of the polarization anisotropy of water in modeling classical polarizable force fields
JP Piquemal, R Chelli, P Procacci, N Gresh
The Journal of Physical Chemistry A 111 (33), 8170-8176, 2007
1022007
Theoretical Study of Binding of Hydrated Zn (II) and Mg (II) Cations to 5 ‘-Guanosine Monophosphate. Toward Polarizable Molecular Mechanics for DNA and RNA
N Gresh, JE Šponer, N Špačková, J Leszczynski, J Šponer
The Journal of Physical Chemistry B 107 (33), 8669-8681, 2003
972003
Representation of Zn (II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short‐range contributions. Comparisons with parallel ab …
N Gresh, JP Piquemal, M Krauss
Journal of computational chemistry 26 (11), 1113-1130, 2005
952005
Interaction of neutral and zwitterionic glycine with Zn2+ in gas phase: ab initio and SIBFA molecular mechanics calculations
F Rogalewicz, G Ohanessian, N Gresh
Journal of Computational Chemistry 21 (11), 963-973, 2000
952000
Complexes of Pentahydrated Zn2+ with Guanine, Adenine, and the Guanine−Cytosine and Adenine−Thymine Base Pairs. Structures and Energies Characterized …
N Gresh, J Šponer
The Journal of Physical Chemistry B 103 (51), 11415-11427, 1999
951999
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