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 *

172 related articles for article (PubMed ID: 25545371)

  • 1. 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]  

  • 2. 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]  

  • 3. Importance of explicit smeared lone-pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange-repulsion and charge transfer contributions.
    El Khoury L; Naseem-Khan S; Kwapien K; Hobaika Z; Maroun RG; Piquemal JP; Gresh N
    J Comput Chem; 2017 Aug; 38(22):1897-1920. PubMed ID: 28558168
    [TBL] [Abstract][Full Text] [Related]  

  • 4. 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]  

  • 5. Modeling metal cation-phosphate interactions in nucleic acids in the gas phase via alkali metal cation-triethyl phosphate complexes.
    Ruan C; Huang H; Rodgers MT
    J Phys Chem A; 2007 Dec; 111(51):13521-7. PubMed ID: 18052264
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Polarizable molecular mechanics studies of Cu(I)/Zn(II) superoxide dismutase: bimetallic binding site and structured waters.
    Gresh N; El Hage K; Perahia D; Piquemal JP; Berthomieu C; Berthomieu D
    J Comput Chem; 2014 Nov; 35(29):2096-106. PubMed ID: 25212748
    [TBL] [Abstract][Full Text] [Related]  

  • 7. 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]  

  • 8. Molecular dynamics simulations of electron-alkali cation pairs in bulk water.
    Coudert FX; Archirel P; Boutin A
    J Phys Chem B; 2006 Jan; 110(1):607-15. PubMed ID: 16471573
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Cations in a molecular funnel: vibrational spectroscopy of isolated cyclodextrin complexes with alkali metals.
    Gámez F; Hurtado P; Hortal AR; Martínez-Haya B; Berden G; Oomens J
    Chemphyschem; 2013 Feb; 14(2):400-7. PubMed ID: 23239519
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Complexes of a Zn-metalloenzyme binding site with hydroxamate-containing ligands. A case for detailed benchmarkings of polarizable molecular mechanics/dynamics potentials when the experimental binding structure is unknown.
    Gresh N; Perahia D; de Courcy B; Foret J; Roux C; El-Khoury L; Piquemal JP; Salmon L
    J Comput Chem; 2016 Dec; 37(32):2770-2782. PubMed ID: 27699809
    [TBL] [Abstract][Full Text] [Related]  

  • 11. DFT study of the cryptand and benzocryptand and their complexes with alkali metal cations: Li+, Na+, K+.
    Wang X; Wang H; Tan Y
    J Comput Chem; 2008 Jul; 29(9):1423-8. PubMed ID: 18270963
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Cation-pi interactions with a model for the side chain of tryptophan: structures and absolute binding energies of alkali metal cation-indole complexes.
    Ruan C; Yang Z; Hallowita N; Rodgers MT
    J Phys Chem A; 2005 Dec; 109(50):11539-50. PubMed ID: 16354046
    [TBL] [Abstract][Full Text] [Related]  

  • 13. An experimental and theoretical study of alkali metal cation interactions with cysteine.
    Armentrout PB; Armentrout EI; Clark AA; Cooper TE; Stennett EM; Carl DR
    J Phys Chem B; 2010 Mar; 114(11):3927-37. PubMed ID: 20184310
    [TBL] [Abstract][Full Text] [Related]  

  • 14. A transferable ab initio based force field for aqueous ions.
    Tazi S; Molina JJ; Rotenberg B; Turq P; Vuilleumier R; Salanne M
    J Chem Phys; 2012 Mar; 136(11):114507. PubMed ID: 22443777
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Channeling through Two Stacked Guanine Quartets of One and Two Alkali Cations in the Li
    Gresh N; Naseem-Khan S; Lagardère L; Piquemal JP; Sponer JE; Sponer J
    J Phys Chem B; 2017 Apr; 121(16):3997-4014. PubMed ID: 28363025
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Structures of alkali metal ion-adenine complexes and hydrated complexes by IRMPD spectroscopy and electronic structure calculations.
    Rajabi K; Gillis EA; Fridgen TD
    J Phys Chem A; 2010 Mar; 114(10):3449-56. PubMed ID: 20163169
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Theoretical study of alpha/beta-alanine and their protonated/alkali metal cationized complexes.
    Abirami S; Xing YM; Tsang CW; Ma NL
    J Phys Chem A; 2005 Jan; 109(3):500-6. PubMed ID: 16833371
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Selectivity of the highly preorganized tetradentate ligand 2,9-di(pyrid-2-yl)-1,10-phenanthroline for metal ions in aqueous solution, including lanthanide(III) ions and the uranyl(VI) cation.
    Carolan AN; Cockrell GM; Williams NJ; Zhang G; VanDerveer DG; Lee HS; Thummel RP; Hancock RD
    Inorg Chem; 2013 Jan; 52(1):15-27. PubMed ID: 23231454
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Thermochemistry of alkali metal cation interactions with histidine: influence of the side chain.
    Armentrout PB; Citir M; Chen Y; Rodgers MT
    J Phys Chem A; 2012 Dec; 116(48):11823-32. PubMed ID: 23163558
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Complexation of alkali metal cations by crown-ether type podands with applications in solvent extraction: insights from quantum chemical calculations.
    Valente M; Sousa SF; Magalhães AL; Freire C
    J Mol Model; 2011 Dec; 17(12):3275-88. PubMed ID: 21369936
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 9.