Nohad Gresh

2007
16	EE	Celine Roux, Nohad Gresh, Lalith E. Perera, Jean-Philip Piquemal, Laurent Salmon: Binding of 5-phospho-D-arabinonohydroxamate and 5-phospho-D-arabinonate inhibitors to zinc phosphomannose isomerase from Candida albicans studied by polarizable molecular mechanics and quantum mechanics. Journal of Computational Chemistry 28(5): 938-957 (2007)
2005
15	EE	Nohad Gresh, Jean-Philip Piquemal, Morris Krauss: Representation of Zn(II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short-range contributions. Comparisons with parallel ab initio computations. Journal of Computational Chemistry 26(11): 1113-1130 (2005)
14	EE	Jens Antony, Jean-Philip Piquemal, Nohad Gresh: Complexes of thiomandelate and captopril mercaptocarboxylate inhibitors to metallo-lactamase by polarizable molecular mechanics. Validation on model binding sites by quantum chemistry. Journal of Computational Chemistry 26(11): 1131-1147 (2005)
2004
13	EE	Nohad Gresh, Gen-Bin Shi: Conformation-dependent intermolecular interaction energies of the triphosphate anion with divalent metal cations. Application to the ATP-binding site of a binuclear bacterial enzyme. A parallel quantum chemical and polarizable molecular mechanics investigation. Journal of Computational Chemistry 25(2): 160-168 (2004)
12	EE	Jean-Philip Piquemal, Benjamin Williams-Hubbard, Natalie Fey, Robert J. Deeth, Nohad Gresh, Claude Giessner-Prettre: Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LF. Journal of Computational Chemistry 25(2): 308 (2004)
11	EE	Nohad Gresh, Sherif A. Kafafi, Jean-François Truchon, Dennis R. Salahub: Intramolecular interaction energies in model alanine and glycine tetrapeptides. Evaluation of anisotropy, polarization, and correlation effects. A parallel ab initio HF/MP2, DFT, and polarizable molecular mechanics study. Journal of Computational Chemistry 25(6): 823-834 (2004)
2003
10	EE	Jean-Philip Piquemal, Benjamin Williams-Hubbard, Natalie Fey, Robert J. Deeth, Nohad Gresh, Claude Giessner-Prettre: Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LF. Journal of Computational Chemistry 24(16): 1963-1970 (2003)
2002
9	EE	Jens Antony, Nohad Gresh, Lars Olsen, Lars Hemmingsen, Christopher J. Schofield, Rogert Bauer: Binding of D- and L-captopril inhibitors to metallo--lactamase studied by polarizable molecular mechanics and quantum mechanics. Journal of Computational Chemistry 23(13): 1281-1296 (2002)
2001
8	EE	Gilles Tiraboschi, Marie-Claude Fournié-Zaluski, Bernard-Pierre Roques, Nohad Gresh: Intramolecular chelation of Zn2+ by - and -mercaptocarboxamides. A parallel ab initio and polarizable molecular mechanics investigation. Assessment of the role of multipole transferability. Journal of Computational Chemistry 22(10): 1038-1047 (2001)
2000
7	EE	Francoise Rogalewicz, Gilles Ohanessian, Nohad Gresh: Interaction of neutral and zwitterionic glycine with Zn2+ in gas phase: ab initio and SIBFA molecular mechanics calculations. Journal of Computational Chemistry 21(11): 963-973 (2000)
6	EE	Gilles Tiraboschi, Nohad Gresh, Claude Giessner-Prettre, Lee G. Pedersen, David W. Deerfield: Parallel ab initio and molecular mechanics investigation of polycoordinated Zn(II) complexes with model hard and soft ligands: Variations of binding energy and of its components with number and charges of ligands. Journal of Computational Chemistry 21(12): 1011-1039 (2000)
1999
5	EE	Gilles Tiraboschi, Bernard-Pierre Roques, Nohad Gresh: Joint quantum chemical and polarizable molecular mechanics investigation of formate complexes with penta- and hexahydrated Zn2+: Comparison between energetics of model bidentate, monodentate, and through-water Zn2+ binding modes and evaluation of nonadditivity effects. Journal of Computational Chemistry 20(13): 1379-1390 (1999)
4	EE	Nohad Gresh, Martine Perrée-fauvet: Major versus minor groove DNA binding of a bisarginylporphyrin hybrid molecule: A molecular mechanics investigation. Journal of Computer-Aided Molecular Design 13(2): 123-137 (1999)
1996
3	EE	Nohad Gresh, David R. Garmer: Comparative binding energetics of Mg2+, Ca2+, Zn2+, and Cd2+ to biologically relevant ligands: Combined ab initio SCF supermolecule and molecular mechanics investigation. Journal of Computational Chemistry 17(12): 1481-1495 (1996)
1995
2		Nohad Gresh, Walter J. Stewens, Morris Krauss: Mono- and Poly- Ligated Complexes of Zn2+: An Ab Initio Analysis of the Metal-Ligand Interaction Energy. Journal of Computational Chemistry 16(7): 843-855 (1995)
1		Nohad Gresh: Energetics of Zn2+ Binding to a Series of Biologically Relecant Ligands: A Molecular Mechanics Investigation Grounded on Ab Initio Self-Consistent Field Supermolecular Computations. Journal of Computational Chemistry 16(7): 856-882 (1995)

Coauthor Index

1	Jens Antony	[9] [14]
2	Rogert Bauer	[9]
3	David W. Deerfield	[6]
4	Robert J. Deeth	[10] [12]
5	Natalie Fey	[10] [12]
6	Marie-Claude Fournié-Zaluski	[8]
7	David R. Garmer	[3]
8	Claude Giessner-Prettre	[6] [10] [12]
9	Lars Hemmingsen	[9]
10	Sherif A. Kafafi	[11]
11	Morris Krauss	[2] [15]
12	Gilles Ohanessian	[7]
13	Lars Olsen	[9]
14	Lee G. Pedersen	[6]
15	Lalith E. Perera	[16]
16	Martine Perrée-fauvet	[4]
17	Jean-Philip Piquemal	[10] [12] [14] [15] [16]
18	Francoise Rogalewicz	[7]
19	Bernard-Pierre Roques	[5] [8]
20	Celine Roux	[16]
21	Dennis R. Salahub	[11]
22	Laurent Salmon	[16]
23	Christopher J. Schofield	[9]
24	Gen-Bin Shi	[13]
25	Walter J. Stewens	[2]
26	Gilles Tiraboschi	[5] [6] [8]
27	Jean-François Truchon	[11]
28	Benjamin Williams-Hubbard	[10] [12]

Colors in the list of coauthors