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 *

471 related articles for article (PubMed ID: 20455585)

  • 1. Structures of molecules in ground and excited vibrational states from quasiclassical direct ab initio molecular dynamics.
    Yamada T; Aida M
    J Phys Chem A; 2010 Jun; 114(21):6273-83. PubMed ID: 20455585
    [TBL] [Abstract][Full Text] [Related]  

  • 2. 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]  

  • 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. Al3+, Ca2+, Mg2+, and Li+ in aqueous solution: calculated first-shell anharmonic OH vibrations at 300 K.
    Pejov L; Spångberg D; Hermansson K
    J Chem Phys; 2010 Nov; 133(17):174513. PubMed ID: 21054057
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Production of vibrationally excited H(2)O from charge exchange of H(3)O(+) with cesium.
    Mann JE; Xie Z; Savee JD; Bowman JM; Continetti RE
    J Chem Phys; 2009 Jan; 130(4):041102. PubMed ID: 19191369
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Hydration shell structure and dynamics of curium(III) in aqueous solution: first principles and empirical studies.
    Atta-Fynn R; Bylaska EJ; Schenter GK; de Jong WA
    J Phys Chem A; 2011 May; 115(18):4665-77. PubMed ID: 21500828
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Computational vibrational spectroscopy of peptides and proteins in one and two dimensions.
    Jeon J; Yang S; Choi JH; Cho M
    Acc Chem Res; 2009 Sep; 42(9):1280-9. PubMed ID: 19456096
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Determination of molecular vibrational state energies using the ab initio semiclassical initial value representation: application to formaldehyde.
    Wong SY; Benoit DM; Lewerenz M; Brown A; Roy PN
    J Chem Phys; 2011 Mar; 134(9):094110. PubMed ID: 21384953
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Vibrational spectrum at a water surface: a hybrid quantum mechanics/molecular mechanics molecular dynamics approach.
    Ishiyama T; Takahashi H; Morita A
    J Phys Condens Matter; 2012 Mar; 24(12):124107. PubMed ID: 22395143
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Quasiclassical trajectory studies of the O(3P) + CX4(vk = 0, 1) → OXv + CX3(n1n2n3n4) [X = H and D] reactions on an ab initio potential energy surface.
    Czakó G; Liu R; Yang M; Bowman JM; Guo H
    J Phys Chem A; 2013 Aug; 117(30):6409-20. PubMed ID: 23808940
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Overtone vibrational spectroscopy in H2-H2O complexes: a combined high level theoretical ab initio, dynamical and experimental study.
    Ziemkiewicz MP; Pluetzer C; Nesbitt DJ; Scribano Y; Faure A; van der Avoird A
    J Chem Phys; 2012 Aug; 137(8):084301. PubMed ID: 22938227
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Combining ab initio quantum mechanics with a dipole-field model to describe acid dissociation reactions in water: first-principles free energy and entropy calculations.
    Maurer P; Iftimie R
    J Chem Phys; 2010 Feb; 132(7):074112. PubMed ID: 20170220
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Multicanonical ab inito QM/MM molecular dynamics simulation of a peptide in an aqueous environment.
    Jono R; Watanabe Y; Shimizu K; Terada T
    J Comput Chem; 2010 Apr; 31(6):1168-75. PubMed ID: 19847783
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Temperature effects on the structural and dynamical properties of the Zn(II)-water complex in aqueous solution: a QM/MM molecular dynamics study.
    Fatmi MQ; Hofer TS; Randolf BR; Rode BM
    J Phys Chem B; 2006 Jan; 110(1):616-21. PubMed ID: 16471574
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Structure and dynamics of the CrIII ion in aqueous solution: Ab initio QM/MM molecular dynamics simulation.
    Kritayakornupong C; Plankensteiner K; Rode BM
    J Comput Chem; 2004 Oct; 25(13):1576-83. PubMed ID: 15264252
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Study of the thymine molecule: equilibrium structure from joint analysis of gas-phase electron diffraction and microwave data and assignment of vibrational spectra using results of ab initio calculations.
    Vogt N; Khaikin LS; Grikina OE; Rykov AN; Vogt J
    J Phys Chem A; 2008 Aug; 112(33):7662-70. PubMed ID: 18665577
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Direct calculations of vibrational absorption and circular dichroism spectra of alanine dipeptide analog in water: quantum mechanical/molecular mechanical molecular dynamics simulations.
    Yang S; Cho M
    J Chem Phys; 2009 Oct; 131(13):135102. PubMed ID: 19814574
    [TBL] [Abstract][Full Text] [Related]  

  • 18. 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]  

  • 19. Quantum wavepacket ab initio molecular dynamics: an approach for computing dynamically averaged vibrational spectra including critical nuclear quantum effects.
    Sumner I; Iyengar SS
    J Phys Chem A; 2007 Oct; 111(41):10313-24. PubMed ID: 17894476
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Nonadiabatic trajectory studies of NaI(H2O)n photodissociation dynamics.
    Koch DM; Timerghazin QK; Peslherbe GH; Ladanyi BM; Hynes JT
    J Phys Chem A; 2006 Feb; 110(4):1438-54. PubMed ID: 16435804
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 24.