These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

124 related articles for article (PubMed ID: 23386428)

  • 1. Could an anisotropic molecular mechanics/dynamics potential account for sigma hole effects in the complexes of halogenated compounds?
    El Hage K; Piquemal JP; Hobaika Z; Maroun RG; Gresh N
    J Comput Chem; 2013 May; 34(13):1125-35. PubMed ID: 23386428
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Representation of Zn(II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short-range contributions. Comparisons with parallel ab initio computations.
    Gresh N; Piquemal JP; Krauss M
    J Comput Chem; 2005 Aug; 26(11):1113-30. PubMed ID: 15934064
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Development, validation, and applications of anisotropic polarizable molecular mechanics to study ligand and drug-receptor interactions.
    Gresh N
    Curr Pharm Des; 2006; 12(17):2121-58. PubMed ID: 16796560
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Calibration of 1,2,4-Triazole-3-Thione, an Original Zn-Binding Group of Metallo-β-Lactamase Inhibitors. Validation of a Polarizable MM/MD Potential by Quantum Chemistry.
    Kwapien K; Damergi M; Nader S; El Khoury L; Hobaika Z; Maroun RG; Piquemal JP; Gavara L; Berthomieu D; Hernandez JF; Gresh N
    J Phys Chem B; 2017 Jul; 121(26):6295-6312. PubMed ID: 28574718
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Many-body exchange-repulsion in polarizable molecular mechanics. I. Orbital-based approximations and applications to hydrated metal cation complexes.
    Chaudret R; Gresh N; Parisel O; Piquemal JP
    J Comput Chem; 2011 Nov; 32(14):2949-57. PubMed ID: 21793002
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Analysis of the interactions taking place in the recognition site of a bimetallic Mg(II)-Zn(II) enzyme, isopentenyl diphosphate isomerase. a parallel quantum-chemical and polarizable molecular mechanics study.
    Gresh N; Audiffren N; Piquemal JP; de Ruyck J; Ledecq M; Wouters J
    J Phys Chem B; 2010 Apr; 114(14):4884-95. PubMed ID: 20329783
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Toward a Separate Reproduction of the Contributions to the Hartree-Fock and DFT Intermolecular Interaction Energies by Polarizable Molecular Mechanics with the SIBFA Potential.
    Piquemal JP; Chevreau H; Gresh N
    J Chem Theory Comput; 2007 May; 3(3):824-37. PubMed ID: 26627402
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LF.
    Piquemal JP; Williams-Hubbard B; Fey N; Deeth RJ; Gresh N; Giessner-Prettre C
    J Comput Chem; 2003 Dec; 24(16):1963-70. PubMed ID: 14531050
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Magnitude and origin of the attraction and directionality of the halogen bonds of the complexes of C6F5X and C6H5X (X = I, Br, Cl and F) with pyridine.
    Tsuzuki S; Wakisaka A; Ono T; Sonoda T
    Chemistry; 2012 Jan; 18(3):951-60. PubMed ID: 22189874
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Intermolecular interactions of the extended recognition site of VIM-2 metallo-β-lactamase with 1,2,4-triazole-3-thione inhibitors. Validations of a polarizable molecular mechanics potential by ab initio QC.
    Kwapien K; Gavara L; Docquier JD; Berthomieu D; Hernandez JF; Gresh N
    J Comput Chem; 2021 Jan; 42(2):86-106. PubMed ID: 33169865
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Quantum-chemistry based calibration of the alkali metal cation series (Li(+)-Cs(+)) for large-scale polarizable molecular mechanics/dynamics simulations.
    Dudev T; Devereux M; Meuwly M; Lim C; Piquemal JP; Gresh N
    J Comput Chem; 2015 Feb; 36(5):285-302. PubMed ID: 25545371
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Stacked and H-Bonded Cytosine Dimers. Analysis of the Intermolecular Interaction Energies by Parallel Quantum Chemistry and Polarizable Molecular Mechanics.
    Gresh N; Sponer JE; Devereux M; Gkionis K; de Courcy B; Piquemal JP; Sponer J
    J Phys Chem B; 2015 Jul; 119(30):9477-95. PubMed ID: 26119247
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand-Macromolecule Complexes. A Bottom-Up Strategy.
    Gresh N; Cisneros GA; Darden TA; Piquemal JP
    J Chem Theory Comput; 2007 Nov; 3(6):1960-1986. PubMed ID: 18978934
    [TBL] [Abstract][Full Text] [Related]  

  • 14. The protonated 2-halogenated imidazolium cation as the noncovalent interaction donor: the σ-hole and π-hole interactions.
    Wang J; Mo L; Li X; Geng Z; Zeng Y
    J Mol Model; 2016 Dec; 22(12):299. PubMed ID: 27900582
    [TBL] [Abstract][Full Text] [Related]  

  • 15. The d4/d3 redox pairs [MX(CO)(eta-RC[triple bond, length as m-dash]CR)Tp']z (z=0 and 1): structural consequences of electron transfer and implications for the inverse halide order.
    Adams CJ; Bartlett IM; Carlton S; Connelly NG; Harding DJ; Hayward OD; Orpen AG; Patron E; Ray CD; Rieger PH
    Dalton Trans; 2007 Jan; (1):62-72. PubMed ID: 17160175
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Multimolecular complexes of the phosphodiester anion with Zn(II) or Mg(II) and water molecules-Preliminary validations of a polarizable potential by ab initio quantum chemistry.
    Gresh N; Perahia D
    J Comput Chem; 2021 Jul; 42(20):1430-1446. PubMed ID: 34101861
    [TBL] [Abstract][Full Text] [Related]  

  • 17. σ-Hole···π and lone pair···π interactions in benzylic halides.
    Montoro T; Tardajos G; Guerrero A; Torres Mdel R; Salgado C; Fernández I; Osío Barcina J
    Org Biomol Chem; 2015 Jun; 13(22):6194-202. PubMed ID: 25960103
    [TBL] [Abstract][Full Text] [Related]  

  • 18. 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.
    Gresh N; Kafafi SA; Truchon JF; Salahub DR
    J Comput Chem; 2004 Apr; 25(6):823-34. PubMed ID: 15011254
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Structure, bonding, electronic and energy aspects of a new family of early lanthanide (La, Ce and Nd) complexes with phosphoric triamides: insights from experimental and DFT studies.
    Gholivand K; Mahzouni HR; Esrafili MD
    Dalton Trans; 2012 Feb; 41(5):1597-608. PubMed ID: 22159177
    [TBL] [Abstract][Full Text] [Related]  

  • 20. The effect of off-center
    Leskourová A; Kolář MH
    J Comput Chem; 2022 May; 43(12):864-869. PubMed ID: 35298034
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 7.