| 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 | 419 | 2007 |
| 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 | 239 | 2018 |
| 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 | 227 | 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 | 192 | 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 (2), 151-163, 1977 | 185* | 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 | 164 | 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 | 153 | 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 | 151 | 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 | 129 | 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 | 125 | 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 | 123 | 1994 |
| 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 | 122 | 2015 |
| 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 | 122 | 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 | 117 | 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 | 113 | 1986 |
| 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 | 100 | 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 | 97 | 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 | 96 | 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 | 96 | 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 | 95 | 2005 |
Jean-Philip PiquemalDistinguished Professor of Theoretical Chemistry, Sorbonne UniversitéAdresse e-mail validée de sorbonne-universite.fr
