Nohad Gresh
University of Paris
142 Papers
2.8K Citations
Nohad Gresh is an academic researcher from University of Paris. The author has contributed to research in topics: Ab initio & Interaction energy. The author has an hindex of 37, co-authored 136 publications. Previous affiliations of Nohad Gresh include Centre national de la recherche scientifique & European Laboratory for Non-Linear Spectroscopy.
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Papers
Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand–Macromolecule Complexes. A Bottom-Up Strategy
TL;DR: An overview of the SIBFA polarizable molecular mechanics procedure, which is formulated and calibrated on the basis of quantum chemistry (QC), and the development of a novel methodology, the Gaussian electrostatic model (GEM), which relies on ab initio-derived fragment electron densities to compute the components of the total interaction energy.
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,Benjamin Stamm,Zhifeng Jing,Matthew Harger,Hedieh Torabifard,G. Andrés Cisneros,Michael J. Schnieders,Nohad Gresh,Yvon Maday,Yvon Maday,Yvon Maday,Pengyu Ren,Jay W. Ponder,Jean-Philip Piquemal,Jean-Philip Piquemal,Jean-Philip Piquemal +18 more
TL;DR: Tinker-HP is massively parallel software dedicated to polarizable molecular dynamics and its successor, Tinker-HP2, aims to address the challenge of integrating parallel NoSQL data stores to solve the challenges of discrete-time molecular dynamics.
Theoretical studies of molecular conformation. Derivation of an additive procedure for the computation of intramolecular interaction energies. Comparison with ab initio SCF computations
TL;DR: In this article, an additive procedure (SIBFA) is developed for the rapid computation of conformational energy variations in very large molecules, where the macromolecule is built out of constitutive molecular fragments and the intramolecular energy is computed as a sum of interaction energies between the fragments.
139
Energetics of Zn2+ binding to a series of biologically relevant ligands: A molecular mechanics investigation grounded on ab initio self-consistent field supermolecular computations
TL;DR: Gresh et al. as mentioned in this paper used the SIBFA molecular mechanics procedure (SMM) to calculate the interaction energy of Zn2+ to a series of neutral and anionic ligands making up the sidechains of amino acid residues of proteins.
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