BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

159 related articles for article (PubMed ID: 23298033)

  • 1. Efficient methods and practical guidelines for simulating isotope effects.
    Ceriotti M; Markland TE
    J Chem Phys; 2013 Jan; 138(1):014112. PubMed ID: 23298033
    [TBL] [Abstract][Full Text] [Related]  

  • 2. On the direct calculation of the free energy of quantization for molecular systems in the condensed phase.
    Geerke DP; Luber S; Marti KH; Van Gunsteren WF
    J Comput Chem; 2009 Mar; 30(4):514-23. PubMed ID: 18680218
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12-14 June 2007).
    Hafner J
    J Phys Condens Matter; 2008 Feb; 20(6):060301. PubMed ID: 21693862
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Theoretical study on isotope and temperature effect in hydronium ion using ab initio path integral simulation.
    Tachikawa M; Shiga M
    J Chem Phys; 2004 Sep; 121(12):5985-91. PubMed ID: 15367026
    [TBL] [Abstract][Full Text] [Related]  

  • 5. 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]  

  • 6. Review of computer simulations of isotope effects on biochemical reactions: From the Bigeleisen equation to Feynman's path integral.
    Wong KY; Xu Y; Xu L
    Biochim Biophys Acta; 2015 Nov; 1854(11):1782-94. PubMed ID: 25936775
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Path integral evaluation of equilibrium isotope effects.
    Zimmermann T; Vanícek J
    J Chem Phys; 2009 Jul; 131(2):024111. PubMed ID: 19603974
    [TBL] [Abstract][Full Text] [Related]  

  • 8. 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]  

  • 9. 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]  

  • 10. Quantum effects on vibrational and electronic spectra of hydrazine studied by "on-the-fly" ab initio ring polymer molecular dynamics.
    Kaczmarek A; Shiga M; Marx D
    J Phys Chem A; 2009 Mar; 113(10):1985-94. PubMed ID: 19199678
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Direct path integral estimators for isotope fractionation ratios.
    Cheng B; Ceriotti M
    J Chem Phys; 2014 Dec; 141(24):244112. PubMed ID: 25554138
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory.
    Marsalek O; Markland TE
    J Chem Phys; 2016 Feb; 144(5):054112. PubMed ID: 26851913
    [TBL] [Abstract][Full Text] [Related]  

  • 13. High-precision quantum thermochemistry on nonquasiharmonic potentials: converged path-integral free energies and a systematically convergent family of generalized Pitzer-Gwinn approximations.
    Lynch VA; Mielke SL; Truhlar DG
    J Phys Chem A; 2005 Nov; 109(44):10092-9. PubMed ID: 16838929
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Importance of a Fully Anharmonic Treatment of Equilibrium Isotope Fractionation Properties of Dissolved Ionic Species As Evidenced by Li
    Dupuis R; Benoit M; Tuckerman ME; Méheut M
    Acc Chem Res; 2017 Jul; 50(7):1597-1605. PubMed ID: 28644616
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Ab initio statistical mechanics of surface adsorption and desorption. II. Nuclear quantum effects.
    Alfè D; Gillan MJ
    J Chem Phys; 2010 Jul; 133(4):044103. PubMed ID: 20687629
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Path-Integral Calculations of Nuclear Quantum Effects in Model Systems, Small Molecules, and Enzymes via Gradient-Based Forward Corrector Algorithms.
    Azuri A; Engel H; Doron D; Major DT
    J Chem Theory Comput; 2011 May; 7(5):1273-86. PubMed ID: 26610122
    [TBL] [Abstract][Full Text] [Related]  

  • 17. 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]  

  • 18. Quantum path-integral study of the phase diagram and isotope effects of neon.
    Ramírez R; Herrero CP
    J Chem Phys; 2008 Nov; 129(20):204502. PubMed ID: 19045868
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Direct assessment of quantum nuclear effects on hydrogen bond strength by constrained-centroid ab initio path integral molecular dynamics.
    Walker B; Michaelides A
    J Chem Phys; 2010 Nov; 133(17):174306. PubMed ID: 21054031
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Calculation of heat capacities of light and heavy water by path-integral molecular dynamics.
    Shiga M; Shinoda W
    J Chem Phys; 2005 Oct; 123(13):134502. PubMed ID: 16223309
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 8.