BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

346 related articles for article (PubMed ID: 21639459)

  • 1. Ab initio calculation of the potential of mean force for dissociation of aqueous Ca-Cl.
    Timko J; De Castro A; Kuyucak S
    J Chem Phys; 2011 May; 134(20):204510. PubMed ID: 21639459
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Dissociation of NaCl in water from ab initio molecular dynamics simulations.
    Timko J; Bucher D; Kuyucak S
    J Chem Phys; 2010 Mar; 132(11):114510. PubMed ID: 20331308
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Structure and dynamics of the hydration shells of the Zn(2+) ion from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations.
    Cauët E; Bogatko S; Weare JH; Fulton JL; Schenter GK; Bylaska EJ
    J Chem Phys; 2010 May; 132(19):194502. PubMed ID: 20499974
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Solvent electronic polarization effects on Na(+)-Na(+) and Cl(-)-Cl(-) pair associations in aqueous solution.
    Choi CH; Re S; Rashid MH; Li H; Feig M; Sugita Y
    J Phys Chem B; 2013 Aug; 117(31):9273-9. PubMed ID: 23845041
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Structure of the hydrated Ca(2+) and Cl(-): Combined X-ray absorption measurements and QM/MM MD simulations study.
    Tongraar A; T-Thienprasert J; Rujirawat S; Limpijumnong S
    Phys Chem Chem Phys; 2010 Sep; 12(36):10876-87. PubMed ID: 20672165
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Temperature dependence of structure and dynamics of the hydrated Ca2+ ion according to ab initio quantum mechanical charge field and classical molecular dynamics.
    Lim LH; Pribil AB; Ellmerer AE; Randolf BR; Rode BM
    J Comput Chem; 2010 Apr; 31(6):1195-200. PubMed ID: 19847782
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Free energy perturbation study of water dimer dissociation kinetics.
    Ming Y; Lai G; Tong C; Wood RH; Doren DJ
    J Chem Phys; 2004 Jul; 121(2):773-7. PubMed ID: 15260604
    [TBL] [Abstract][Full Text] [Related]  

  • 8. 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]  

  • 9. Modeling the hydration of mono-atomic anions from the gas phase to the bulk phase: the case of the halide ions F-, Cl-, and Br-.
    Trumm M; Martínez YO; Réal F; Masella M; Vallet V; Schimmelpfennig B
    J Chem Phys; 2012 Jan; 136(4):044509. PubMed ID: 22299893
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Improved united-atom force field for 1-alkyl-3-methylimidazolium chloride.
    Liu Z; Chen T; Bell A; Smit B
    J Phys Chem B; 2010 Apr; 114(13):4572-82. PubMed ID: 20235515
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Investigation of polarization effects in the gramicidin A channel from ab initio molecular dynamics simulations.
    Timko J; Kuyucak S
    J Chem Phys; 2012 Nov; 137(20):205106. PubMed ID: 23206041
    [TBL] [Abstract][Full Text] [Related]  

  • 12. An ab initio quantum mechanical charge field molecular dynamics simulation of a dilute aqueous HCl solution.
    Kritayakornupong C; Vchirawongkwin V; Rode BM
    J Comput Chem; 2010 Jun; 31(8):1785-92. PubMed ID: 20020473
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Polarization and charge transfer in the hydration of chloride ions.
    Zhao Z; Rogers DM; Beck TL
    J Chem Phys; 2010 Jan; 132(1):014502. PubMed ID: 20078167
    [TBL] [Abstract][Full Text] [Related]  

  • 14. [CuCl3]- and [CuCl4]2- hydrates in concentrated aqueous solution: a density functional theory and ab initio study.
    Yi HB; Xia FF; Zhou Q; Zeng D
    J Phys Chem A; 2011 May; 115(17):4416-26. PubMed ID: 21462945
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Structure and dynamics of the Zr(4+) ion in water.
    Messner CB; Hofer TS; Randolf BR; Rode BM
    Phys Chem Chem Phys; 2011 Jan; 13(1):224-9. PubMed ID: 21103539
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Quantum effects in liquid water from an ab initio-based polarizable force field.
    Paesani F; Iuchi S; Voth GA
    J Chem Phys; 2007 Aug; 127(7):074506. PubMed ID: 17718619
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Proton transport in triflic acid pentahydrate studied via ab initio path integral molecular dynamics.
    Hayes RL; Paddison SJ; Tuckerman ME
    J Phys Chem A; 2011 Jun; 115(23):6112-24. PubMed ID: 21434672
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Structural and dynamical properties of the V(3+) ion in dilute aqueous solution: An ab initio QM/MM molecular dynamics simulation.
    Kritayakornupong C
    J Comput Chem; 2009 Dec; 30(16):2777-83. PubMed ID: 19408283
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Quasichemical and structural analysis of polarizable anion hydration.
    Rogers DM; Beck TL
    J Chem Phys; 2010 Jan; 132(1):014505. PubMed ID: 20078170
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Ab initio molecular dynamics simulations of an excited state of X(-)(H(2)O)(3) (X = Cl, I) complex.
    Kołaski M; Lee HM; Pak C; Dupuis M; Kim KS
    J Phys Chem A; 2005 Oct; 109(42):9419-23. PubMed ID: 16866390
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 18.