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 *

164 related articles for article (PubMed ID: 25230384)

  • 1. Substituent-modulated affinities of halobenzene derivatives to the HIV-1 integrase recognition site. Analyses of the interaction energies by parallel quantum chemical and polarizable molecular mechanics.
    El Hage K; Piquemal JP; Hobaika Z; Maroun RG; Gresh N
    J Phys Chem A; 2014 Oct; 118(41):9772-82. PubMed ID: 25230384
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Quantum-Chemistry Based Design of Halobenzene Derivatives With Augmented Affinities for the HIV-1 Viral G
    El Darazi P; El Khoury L; El Hage K; Maroun RG; Hobaika Z; Piquemal JP; Gresh N
    Front Chem; 2020; 8():440. PubMed ID: 32637391
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Could the "Janus-like" properties of the halobenzene CX bond (X=Cl, Br) be leveraged to enhance molecular recognition?
    El Hage K; Piquemal JP; Hobaika Z; Maroun RG; Gresh N
    J Comput Chem; 2015 Feb; 36(4):210-21. PubMed ID: 25408206
    [TBL] [Abstract][Full Text] [Related]  

  • 4. 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]  

  • 5. 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]  

  • 6. A quantum mechanic/molecular mechanic study of the wild-type and N155S mutant HIV-1 integrase complexed with diketo acid.
    Alves CN; Martí S; Castillo R; Andrés J; Moliner V; Tuñón I; Silla E
    Biophys J; 2008 Apr; 94(7):2443-51. PubMed ID: 17981909
    [TBL] [Abstract][Full Text] [Related]  

  • 7. The effect of CH3, F and NO2 substituents on the individual hydrogen bond energies in the adenine-thymine and guanine-cytosine base pairs.
    Ebrahimi A; Habibi Khorassani SM; Delarami H; Esmaeeli H
    J Comput Aided Mol Des; 2010 May; 24(5):409-16. PubMed ID: 20352295
    [TBL] [Abstract][Full Text] [Related]  

  • 8. S/G-1: an ab initio force-field blending frozen Hermite Gaussian densities and distributed multipoles. Proof of concept and first applications to metal cations.
    Chaudret R; Gresh N; Narth C; Lagardère L; Darden TA; Cisneros GA; Piquemal JP
    J Phys Chem A; 2014 Sep; 118(35):7598-612. PubMed ID: 24878003
    [TBL] [Abstract][Full Text] [Related]  

  • 9. 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]  

  • 10. 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]  

  • 11. Energy Analysis of Zn Polycoordination in a Metalloprotein Environment and of the Role of a Neighboring Aromatic Residue. What Is the Impact of Polarization?
    de Courcy B; Piquemal JP; Gresh N
    J Chem Theory Comput; 2008 Oct; 4(10):1659-68. PubMed ID: 26620173
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Intercalators. 1. Nature of stacking interactions between intercalators (ethidium, daunomycin, ellipticine, and 4',6-diaminide-2-phenylindole) and DNA base pairs. Ab initio quantum chemical, density functional theory, and empirical potential study.
    Reha D; Kabelác M; Ryjácek F; Sponer J; Sponer JE; Elstner M; Suhai S; Hobza P
    J Am Chem Soc; 2002 Apr; 124(13):3366-76. PubMed ID: 11916422
    [TBL] [Abstract][Full Text] [Related]  

  • 13. 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]  

  • 14. Computational study of substituent effects on the interaction energies of hydrogen-bonded Watson-Crick cytosine: guanine base pairs.
    Xue C; Popelier PL
    J Phys Chem B; 2008 Apr; 112(16):5257-64. PubMed ID: 18373374
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Homopairing possibilities of the DNA bases cytosine and guanine: an ab initio DFT study.
    Kelly RE; Lee YJ; Kantorovich LN
    J Phys Chem B; 2005 Nov; 109(46):22045-52. PubMed ID: 16853862
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Combined Monte Carlo and quantum mechanics study of the hydration of the guanine-cytosine base pair.
    Coutinho K; Ludwig V; Canuto S
    Phys Rev E Stat Nonlin Soft Matter Phys; 2004 Jun; 69(6 Pt 1):061902. PubMed ID: 15244612
    [TBL] [Abstract][Full Text] [Related]  

  • 17. True stabilization energies for the optimal planar hydrogen-bonded and stacked structures of guanine...cytosine, adenine...thymine, and their 9- and 1-methyl derivatives: complete basis set calculations at the MP2 and CCSD(T) levels and comparison with experiment.
    Jurecka P; Hobza P
    J Am Chem Soc; 2003 Dec; 125(50):15608-13. PubMed ID: 14664608
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Electron density and energy decomposition analysis in hydrogen-bonded complexes of azabenzenes with water, acetamide, and thioacetamide.
    Senthilkumar L; Ghanty TK; Ghosh SK
    J Phys Chem A; 2005 Aug; 109(33):7575-82. PubMed ID: 16834127
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Insights into the strength and origin of halogen bonding: the halobenzene-formaldehyde dimer.
    Riley KE; Merz KM
    J Phys Chem A; 2007 Mar; 111(9):1688-94. PubMed ID: 17298041
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Structural, electronic and energetic consequences of epigenetic cytosine modifications.
    Cysewski P; Oliński R
    Phys Chem Chem Phys; 2015 Jul; 17(29):19616-24. PubMed ID: 26151626
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 9.