BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

230 related articles for article (PubMed ID: 21942376)

  • 1. Hybrid quantum mechanical/molecular mechanics study of the S(N)2 reaction of CH3Cl+OH- in water.
    Yin H; Wang D; Valiev M
    J Phys Chem A; 2011 Nov; 115(43):12047-52. PubMed ID: 21942376
    [TBL] [Abstract][Full Text] [Related]  

  • 2. A multilayered-representation quantum mechanical/molecular mechanics study of the S(N)2 reaction of CH3Br + OH(-) in aqueous solution.
    Xu Y; Wang T; Wang D
    J Chem Phys; 2012 Nov; 137(18):184501. PubMed ID: 23163377
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Hybrid quantum mechanical and molecular mechanics study of the S(N)2 Reaction of CCl4 + OH- in aqueous solution: the potential of mean force, reaction energetics, and rate constants.
    Wang T; Yin H; Wang D; Valiev M
    J Phys Chem A; 2012 Mar; 116(9):2371-6. PubMed ID: 22339353
    [TBL] [Abstract][Full Text] [Related]  

  • 4. CH2Cl2 + OH- reaction in aqueous solution: a combined quantum mechanical and molecular mechanics study.
    Wang D; Valiev M; Garrett BC
    J Phys Chem A; 2011 Mar; 115(8):1380-4. PubMed ID: 21306146
    [TBL] [Abstract][Full Text] [Related]  

  • 5. A multilayered-representation, quantum mechanical/molecular mechanics study of the CH(3)Cl + F(-) reaction in aqueous solution: the reaction mechanism, solvent effects and potential of mean force.
    Zhang J; Xu Y; Chen J; Wang D
    Phys Chem Chem Phys; 2014 Apr; 16(16):7611-7. PubMed ID: 24637944
    [TBL] [Abstract][Full Text] [Related]  

  • 6. A multilayered representation, quantum mechanical and molecular mechanics study of the CH3 F + OH(-) reaction in water.
    Chen J; Xu Y; Wang D
    J Comput Chem; 2014 Mar; 35(6):445-50. PubMed ID: 24497310
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Investigation of the CH3Cl + CN(-) reaction in water: Multilevel quantum mechanics/molecular mechanics study.
    Xu Y; Zhang J; Wang D
    J Chem Phys; 2015 Jun; 142(24):244505. PubMed ID: 26133439
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Mechanism of the hydration of carbon dioxide: direct participation of H2O versus microsolvation.
    Nguyen MT; Matus MH; Jackson VE; Vu TN; Rustad JR; Dixon DA
    J Phys Chem A; 2008 Oct; 112(41):10386-98. PubMed ID: 18816037
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Reaction mechanism and tautomeric equilibrium of 2-mercaptopyrimidine in the gas phase and in aqueous solution: a combined Monte Carlo and quantum mechanics study.
    Lima MC; Coutinho K; Canuto S; Rocha WR
    J Phys Chem A; 2006 Jun; 110(22):7253-61. PubMed ID: 16737277
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Solvent effects and potential of mean force: a multilayered-representation quantum mechanical/molecular mechanics study of the CH3Br + CN- reaction in aqueous solution.
    Xu Y; Zhang J; Wang D
    Phys Chem Chem Phys; 2014 Oct; 16(37):19993-20000. PubMed ID: 25159052
    [TBL] [Abstract][Full Text] [Related]  

  • 11. A multi-level quantum mechanics and molecular mechanics study of SN2 reaction at nitrogen: NH2Cl + OH(-) in aqueous solution.
    Lv J; Zhang J; Wang D
    Phys Chem Chem Phys; 2016 Feb; 18(8):6146-52. PubMed ID: 26847380
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Geometry optimization based on linear response free energy with quantum mechanical/molecular mechanical method: applications to Menshutkin-type and Claisen rearrangement reactions in aqueous solution.
    Higashi M; Hayashi S; Kato S
    J Chem Phys; 2007 Apr; 126(14):144503. PubMed ID: 17444719
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Novel quantum mechanical/molecular mechanical method combined with the theory of energy representation: free energy calculation for the Beckmann rearrangement promoted by proton transfers in the supercritical water.
    Takahashi H; Tanabe K; Aketa M; Kishi R; Furukawa S; Nakano M
    J Chem Phys; 2007 Feb; 126(8):084508. PubMed ID: 17343459
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Investigation of the dominant hydration structures among the ionic species in aqueous solution: novel quantum mechanics/molecular mechanics simulations combined with the theory of energy representation.
    Takahashi H; Ohno H; Yamauchi T; Kishi R; Furukawa S; Nakano M; Matubayasi N
    J Chem Phys; 2008 Feb; 128(6):064507. PubMed ID: 18282056
    [TBL] [Abstract][Full Text] [Related]  

  • 15. The exothermic HCl + OH·(H2O) reaction: removal of the HCl + OH barrier by a single water molecule.
    Li G; Wang H; Li QS; Xie Y; Schaefer HF
    J Chem Phys; 2014 Mar; 140(12):124316. PubMed ID: 24697450
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Density functional study of S(N) 2 substitution reactions for CH(3) Cl + CX(1) X(2•-) (X(1) X(2) = HH, HF, HCl, HBr, HI, FF, ClCl, BrBr, and II).
    Liang JX; Geng ZY; Wang YC
    J Comput Chem; 2012 Mar; 33(6):595-606. PubMed ID: 22241464
    [TBL] [Abstract][Full Text] [Related]  

  • 17. A quantum mechanics/molecular mechanics study of the catalytic mechanism and product specificity of viral histone lysine methyltransferase.
    Zhang X; Bruice TC
    Biochemistry; 2007 Aug; 46(34):9743-51. PubMed ID: 17676763
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Multilevel Quantum Mechanics Theories and Molecular Mechanics Calculations of the Cl
    Liu P; Li C; Wang D
    J Phys Chem A; 2017 Oct; 121(41):8012-8016. PubMed ID: 28945365
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Reaction pathways and free energy barriers for alkaline hydrolysis of insecticide 2-trimethylammonioethyl methylphosphonofluoridate and related organophosphorus compounds: electrostatic and steric effects.
    Xiong Y; Zhan CG
    J Org Chem; 2004 Nov; 69(24):8451-8. PubMed ID: 15549820
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Solvent effects in chemical processes. water-assisted proton transfer reaction of pterin in aqueous environment.
    Jaramillo P; Coutinho K; Canuto S
    J Phys Chem A; 2009 Nov; 113(45):12485-95. PubMed ID: 19754044
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 12.