Nohad Gresh

Overview

Best Publications

• Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand–Macromolecule Complexes. A Bottom-Up Strategy

  Nohad Gresh;G. Andrés Cisneros;Thomas A. Darden;Jean Philip Piquemal

  421
  Citations

• Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields

  Louis Lagardère;Luc-Henri Jolly;Filippo Lipparini;Félix Aviat

  244
  Citations

• Towards a force field based on density fitting

  Jean Philip Piquemal;G. András Cisneros;Peter Reinhardt;Nohad Gresh

  232
  Citations

• Theoretical studies of molecular conformation. Derivation of an additive procedure for the computation of intramolecular interaction energies. Comparison with ab initio SCF computations

  Nohad Gresh;Pierre Claverie;Alberte Pullman

  188
  Citations

• Energetics of Zn2+ binding to a series of biologically relevant ligands: A molecular mechanics investigation grounded on ab initio self-consistent field supermolecular computations

  Nohad Gresh

  180
  Citations

• Improved Formulas for the Calculation of the Electrostatic Contribution to the Intermolecular Interaction Energy from Multipolar Expansion of the Electronic Distribution.

  Jean-Philip Piquemal;Nohad Gresh;Claude Giessner-Prettre

  173
  Citations

• Intermolecular interactions: Reproduction of the results of ab initio supermolecule computations by an additive procedure

  N. Gresh;P. Claverie;A. Pullman

  154
  Citations

• 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 Mechanics

  Hong Guo;Nohad Gresh;and Bernard P. Roques;Dennis R. Salahub

  134
  Citations

• Comparative binding energetics of Mg2+, Ca2+, Zn2+, and Cd2+ to biologically relevant ligands: Combined ab initio SCF supermolecule and molecular mechanics investigation

  Nohad Gresh;David R. Garmer

  133
  Citations

• Toward a Separate Reproduction of the Contributions to the Hartree-Fock and DFT Intermolecular Interaction Energies by Polarizable Molecular Mechanics with the SIBFA Potential †

  Jean-Philip Piquemal;Hilaire Chevreau;Nohad Gresh

  127
  Citations

• A Comprehensive Energy Component Analysis of the Interaction of Hard and Soft Dications with Biological Ligands

  David R. Garmer;Nohad Gresh

  126
  Citations

• A theoretical investigation on the sequence selective binding of daunomycin to double-stranded polynucleotides.

  Kai-Xian Chen;Nohad Gresh;Bernard Pullman

  123
  Citations

• General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field.

  Qiantao Wang;Joshua A. Rackers;Chenfeng He;Rui Qi

  122
  Citations

• Representation of Zn(II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short-range contributions. Comparisons with parallel ab initio computations.

  Nohad Gresh;Jean-Philip Piquemal;Morris Krauss

  118
  Citations

• Intermolecular interactions: Elaboration on an additive procedure including an explicit charge-transfer contribution

  N. Gresh;P. Claverie;A. Pullman

  117
  Citations

• 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

  Gilles Tiraboschi;Nohad Gresh;Claude Giessner-Prettre;Lee G. Pedersen

  114
  Citations

• Complexes of Pentahydrated Zn2+ with Guanine, Adenine, and the Guanine−Cytosine and Adenine−Thymine Base Pairs. Structures and Energies Characterized by Polarizable Molecular Mechanics and ab Initio Calculations

  Nohad Gresh;Jırí Šponer

  109
  Citations

• Key Role of the Polarization Anisotropy of Water in Modeling Classical Polarizable Force Fields

  Jean-Philip Piquemal;Riccardo Chelli;Piero Procacci;Nohad Gresh

  107
  Citations

• Theoretical Study of Binding of Hydrated Zn(II) and Mg(II) Cations to 5‘-Guanosine Monophosphate. Toward Polarizable Molecular Mechanics for DNA and RNA

  Nohad Gresh;Judit E. Sponer;Nad'A. Spackova;Jerzy Leszczynski

  102
  Citations

• Interaction of neutral and zwitterionic glycine with Zn2+ in gas phase: ab initio and SIBFA molecular mechanics calculations

  Francoise Rogalewicz;Gilles Ohanessian;Nohad Gresh

  99
  Citations