BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

1118 related articles for article (PubMed ID: 17115733)

  • 1. Hybrid quantum/classical path integral approach for simulation of hydrogen transfer reactions in enzymes.
    Wang Q; Hammes-Schiffer S
    J Chem Phys; 2006 Nov; 125(18):184102. PubMed ID: 17115733
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Hybrid quantum/classical molecular dynamics for a proton transfer reaction coupled to a dissipative bath.
    Kim SY; Hammes-Schiffer S
    J Chem Phys; 2006 Jun; 124(24):244102. PubMed ID: 16821968
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Hybrid quantum and classical methods for computing kinetic isotope effects of chemical reactions in solutions and in enzymes.
    Gao J; Major DT; Fan Y; Lin YL; Ma S; Wong KY
    Methods Mol Biol; 2008; 443():37-62. PubMed ID: 18446281
    [TBL] [Abstract][Full Text] [Related]  

  • 4. 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]  

  • 5. Implementation of the bisection sampling method in path integral simulations.
    Major DT; Gao J
    J Mol Graph Model; 2005 Oct; 24(2):121-7. PubMed ID: 15936231
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Quantum-classical simulation methods for hydrogen transfer in enzymes: a case study of dihydrofolate reductase.
    Hammes-Schiffer S
    Curr Opin Struct Biol; 2004 Apr; 14(2):192-201. PubMed ID: 15093834
    [TBL] [Abstract][Full Text] [Related]  

  • 7. 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]  

  • 8. Mixed quantum mechanical/molecular mechanical simulations of chemical reactions in solution and in enzymes by the classical trajectory mapping approach.
    Pan JJ; Hwang JK
    Pac Symp Biocomput; 1996; ():539-49. PubMed ID: 9390257
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Nuclear quantum effects on an enzyme-catalyzed reaction with reaction path potential: proton transfer in triosephosphate isomerase.
    Wang M; Lu Z; Yang W
    J Chem Phys; 2006 Mar; 124(12):124516. PubMed ID: 16599706
    [TBL] [Abstract][Full Text] [Related]  

  • 10. An accurate and simple quantum model for liquid water.
    Paesani F; Zhang W; Case DA; Cheatham TE; Voth GA
    J Chem Phys; 2006 Nov; 125(18):184507. PubMed ID: 17115765
    [TBL] [Abstract][Full Text] [Related]  

  • 11. 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]  

  • 12. Trotter-based simulation of quantum-classical dynamics.
    Kernan DM; Ciccotti G; Kapral R
    J Phys Chem B; 2008 Jan; 112(2):424-32. PubMed ID: 18154283
    [TBL] [Abstract][Full Text] [Related]  

  • 13. 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]  

  • 14. Simulations of the large kinetic isotope effect and the temperature dependence of the hydrogen atom transfer in lipoxygenase.
    Olsson MH; Siegbahn PE; Warshel A
    J Am Chem Soc; 2004 Mar; 126(9):2820-8. PubMed ID: 14995199
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Simulation of tunneling in enzyme catalysis by combining a biased propagation approach and the quantum classical path method: application to lipoxygenase.
    Mavri J; Liu H; Olsson MH; Warshel A
    J Phys Chem B; 2008 May; 112(19):5950-4. PubMed ID: 18069813
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Thermodynamics of hydrogen adsorption in slit-like carbon nanopores at 77 K. Classical versus path-integral Monte Carlo simulations.
    Kowalczyk P; Gauden PA; Terzyk AP; Bhatia SK
    Langmuir; 2007 Mar; 23(7):3666-72. PubMed ID: 17323981
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Efficient estimators for quantum instanton evaluation of the kinetic isotope effects: application to the intramolecular hydrogen transfer in pentadiene.
    VanĂ­cek J; Miller WH
    J Chem Phys; 2007 Sep; 127(11):114309. PubMed ID: 17887839
    [TBL] [Abstract][Full Text] [Related]  

  • 18. 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]  

  • 19. Freezing a single distal motion in dihydrofolate reductase.
    Sergi A; Watney JB; Wong KF; Hammes-Schiffer S
    J Phys Chem B; 2006 Feb; 110(5):2435-41. PubMed ID: 16471835
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Hybrid Monte Carlo implementation of the Fourier path integral algorithm.
    Chakravarty C
    J Chem Phys; 2005 Jul; 123(2):24104. PubMed ID: 16050738
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 56.