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
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 with ab initio SCF …
N Gresh, P Claverie, A Pullman
Theoretica chimica acta 66, 1-20, 1984
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
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
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 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
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
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
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
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
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
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
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
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
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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