BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

151 related articles for article (PubMed ID: 24511924)

  • 1. Quantum mechanical study of solvent effects in a prototype SN2 reaction in solution: Cl- attack on CH3Cl.
    Kuechler ER; York DM
    J Chem Phys; 2014 Feb; 140(5):054109. PubMed ID: 24511924
    [TBL] [Abstract][Full Text] [Related]  

  • 2. A reaction density functional theory study of the solvent effect in prototype S
    Cai C; Tang W; Qiao C; Jiang P; Lu C; Zhao S; Liu H
    Phys Chem Chem Phys; 2019 Dec; 21(45):24876-24883. PubMed ID: 31577289
    [TBL] [Abstract][Full Text] [Related]  

  • 3. 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]  

  • 4. 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]  

  • 5. Nonenzymatic and enzymatic hydrolysis of alkyl halides: a theoretical study of the SN2 reactions of acetate and hydroxide ions with alkyl chlorides.
    Maulitz AH; Lightstone FC; Zheng YJ; Bruice TC
    Proc Natl Acad Sci U S A; 1997 Jun; 94(13):6591-5. PubMed ID: 9192609
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Solvent effects on the intramolecular conversion of trimethylsulfonium chloride to dimethyl sulfide and methyl chloride.
    Lankau T; Yu CH
    Phys Chem Chem Phys; 2014 Dec; 16(48):26658-71. PubMed ID: 25384675
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Development and application of hybrid AIMD/cDFT simulations for atomic-to-mesoscale chemistry.
    Song D; Bylaska EJ; Sushko ML; Rosso KM
    J Chem Phys; 2024 Feb; 160(6):. PubMed ID: 38349621
    [TBL] [Abstract][Full Text] [Related]  

  • 8. 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]  

  • 9. Density embedded VB/MM: a hybrid ab initio VB/MM with electrostatic embedding.
    Sharir-Ivry A; Crown HA; Wu W; Shurki A
    J Phys Chem A; 2008 Mar; 112(11):2489-96. PubMed ID: 18293950
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Vibrational spectroscopic study of the electron transfer for the Cl- + CH3Cl S(N)2 reaction in the gas phase.
    Zhou Z; Zhou X; Fu H; Tian L
    Spectrochim Acta A Mol Biomol Spectrosc; 2002 Jul; 58(9):2061-7. PubMed ID: 12164503
    [TBL] [Abstract][Full Text] [Related]  

  • 11. AM1 Specific Reaction Parameters for Reactions of Hydroxide Ion with Halomethanes in Complex Environments: Development and Testing.
    Liang S; Roitberg AE
    J Chem Theory Comput; 2013 Oct; 9(10):4470-80. PubMed ID: 26589165
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Charge-dependent many-body exchange and dispersion interactions in combined QM/MM simulations.
    Kuechler ER; Giese TJ; York DM
    J Chem Phys; 2015 Dec; 143(23):234111. PubMed ID: 26696050
    [TBL] [Abstract][Full Text] [Related]  

  • 13. 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]  

  • 14. Computer simulations of organic reactions in solution.
    Jorgensen WL; Chandrasekhar J; Buckner JK; Madura JD
    Ann N Y Acad Sci; 1986; 482():198-209. PubMed ID: 3471104
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Ab initio molecular dynamics study of the solvated OHCl- complex: implications for the atmospheric oxidation of chloride anion to molecular chlorine.
    D'Auria R; Kuo IF; Tobias DJ
    J Phys Chem A; 2008 May; 112(20):4644-50. PubMed ID: 18444631
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Ab initio study on ultrafast excited-state decay of allopurinol keto-N9H tautomer from gas phase to aqueous solution.
    Guo X; Zhao Y; Cao Z
    J Phys Chem A; 2014 Oct; 118(39):9013-20. PubMed ID: 24649813
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: sequential sampling and optimization on the potential of mean force surface.
    Hu H; Lu Z; Parks JM; Burger SK; Yang W
    J Chem Phys; 2008 Jan; 128(3):034105. PubMed ID: 18205486
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Matrix isolation infrared spectra, assignment and DFT investigation on reactions of iron and manganese monoxides with CH3Cl.
    Zhao Y; Fan K; Huang Y; Zheng X
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Dec; 116():96-101. PubMed ID: 23912047
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Accelerated computation of free energy profile at ab initio quantum mechanical/molecular mechanical accuracy via a semi-empirical reference potential. II. Recalibrating semi-empirical parameters with force matching.
    Pan X; Li P; Ho J; Pu J; Mei Y; Shao Y
    Phys Chem Chem Phys; 2019 Oct; 21(37):20595-20605. PubMed ID: 31508625
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Accurate ab initio vibrational energies of methyl chloride.
    Owens A; Yurchenko SN; Yachmenev A; Tennyson J; Thiel W
    J Chem Phys; 2015 Jun; 142(24):244306. PubMed ID: 26133427
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 8.