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 *

117 related articles for article (PubMed ID: 14632428)

  • 1. Ab initio stochastic optimization of conformational and many-body degrees of freedom.
    McMillan SA; Haubein NC; Snurr RQ; Broadbelt LJ
    J Chem Inf Comput Sci; 2003; 43(6):1820-8. PubMed ID: 14632428
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Many-body optimization using an ab initio monte carlo method.
    Haubein NC; McMillan SA; Broadbelt LJ
    J Chem Inf Comput Sci; 2003; 43(1):68-74. PubMed ID: 12546540
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Reaction path potential for complex systems derived from combined ab initio quantum mechanical and molecular mechanical calculations.
    Lu Z; Yang W
    J Chem Phys; 2004 Jul; 121(1):89-100. PubMed ID: 15260525
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Ionic hydrogen-bond networks and ion solvation. 1. An efficient Monte Carlo/quantum mechanical method for structural search and energy computations: ammonium/water.
    Zhao YL; Meot-Ner Mautner M; Gonzalez C
    J Phys Chem A; 2009 Mar; 113(12):2967-74. PubMed ID: 19243164
    [TBL] [Abstract][Full Text] [Related]  

  • 5. The hydration structure of 18-crown-6/K+ complex as studied by Monte Carlo simulation using ab initio fitted potential.
    Krongsuk S; Kerdcharoen T; Hannongbua S
    J Mol Graph Model; 2006 Sep; 25(1):55-60. PubMed ID: 16343960
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Structure and IR spectrum of phenylalanyl-glycyl-glycine tripetide in the gas-phase: IR/UV experiments, ab initio quantum chemical calculations, and molecular dynamic simulations.
    Reha D; Valdés H; Vondrásek J; Hobza P; Abu-Riziq A; Crews B; de Vries MS
    Chemistry; 2005 Nov; 11(23):6803-17. PubMed ID: 16092140
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Treatment of dilute clusters of methanol and water by ab initio quantum mechanical calculations.
    Ruckenstein E; Shulgin IL; Tilson JL
    J Phys Chem A; 2005 Feb; 109(5):807-15. PubMed ID: 16838951
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Comparing the conformational behavior of a series of diastereomeric cyclic urea HIV-1 inhibitors using the low mode:monte carlo conformational search method.
    Parish CA; Yarger M; Sinclair K; Dure M; Goldberg A
    J Med Chem; 2004 Sep; 47(20):4838-50. PubMed ID: 15369387
    [TBL] [Abstract][Full Text] [Related]  

  • 9. 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]  

  • 10. Parallel iterative reaction path optimization in ab initio quantum mechanical/molecular mechanical modeling of enzyme reactions.
    Liu H; Lu Z; Cisneros GA; Yang W
    J Chem Phys; 2004 Jul; 121(2):697-706. PubMed ID: 15260596
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Calculated chemical shifts as a fine tool of conformational analysis: an unambiguous solution for haouamine alkaloids.
    Belostotskii AM
    J Org Chem; 2008 Aug; 73(15):5723-31. PubMed ID: 18597531
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Adiabatic intramolecular movements for water systems.
    Pedroza LS; Silva AN
    J Chem Phys; 2008 Mar; 128(10):104311. PubMed ID: 18345892
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Oxoanion binding by guanidiniocarbonylpyrrole cations in water: a combined DFT and MD investigation.
    Moiani D; Cavallotti C; Famulari A; Schmuck C
    Chemistry; 2008; 14(17):5207-19. PubMed ID: 18431730
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Rotational structure of small 4He clusters seeded with HF, HCl, and HBr molecules.
    Ramilowski JA; Mikosz AA; Farrelly D; Fajín JL; Fernandez B
    J Phys Chem A; 2007 Dec; 111(49):12275-88. PubMed ID: 17929781
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Solvent effects on global reactivity properties for neutral and charged systems using the sequential Monte Carlo quantum mechanics model.
    Jaramillo P; Pérez P; Fuentealba P; Canuto S; Coutinho K
    J Phys Chem B; 2009 Apr; 113(13):4314-22. PubMed ID: 19320524
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Ab initio calculations of intramolecular parameters for a class of arylamide polymers.
    Vemparala S; Ivanov I; Pophristic V; Spiegel K; Klein ML
    J Comput Chem; 2006 Apr; 27(6):693-700. PubMed ID: 16634095
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Polarization and charge-transfer effects in aqueous solution via ab initio QM/MM simulations.
    Mo Y; Gao J
    J Phys Chem B; 2006 Feb; 110(7):2976-80. PubMed ID: 16494296
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Alanine: then there was water.
    Mullin JM; Gordon MS
    J Phys Chem B; 2009 Jun; 113(25):8657-69. PubMed ID: 19485320
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Accurate ab initio and "hybrid" potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimer.
    Shank A; Wang Y; Kaledin A; Braams BJ; Bowman JM
    J Chem Phys; 2009 Apr; 130(14):144314. PubMed ID: 19368452
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Conformational structure of gaseous 3-chloropropanoyl chloride by electron diffraction, normal coordinate analysis, and ab initio molecular orbital, and density functional theory calculations.
    Johansen TH; Hagen K
    J Phys Chem A; 2006 Sep; 110(38):11136-44. PubMed ID: 16986848
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 6.