BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

129 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.