Nohad Gresh
Nohad Gresh
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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
Cation binding to biomolecules
B Pullman, N Gresh, H Berthod, A Pullman
Theoretica chimica acta 44 (2), 151-163, 1977
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), 104101, 2006
Theoretical studies of molecular conformation. Derivation of an additive procedure for the computation of intramolecular interaction energies. Comparison withab initio SCF …
N Gresh, P Claverie, A Pullman
Theoretica chimica acta 66 (1), 1-20, 1984
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
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
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
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
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
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
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
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
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
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
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
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
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
Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA‐LF
JP Piquemal, B Williams‐Hubbard, N Fey, RJ Deeth, N Gresh, ...
Journal of computational chemistry 24 (16), 1963-1970, 2003
Cation‐ligand interactions: Ab Initio SCF studies of the binding properties of alkali, alkaline‐earth, and ammonium ions
A Pullman, H Berthod, N Gresh
International Journal of Quantum Chemistry 10 (S10), 59-76, 1976
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
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