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 *

128 related articles for article (PubMed ID: 15291524)

  • 1. A minimum free energy reaction path for the E2 reaction between fluoro ethane and a fluoride ion.
    Ensing B; Laio A; Gervasio FL; Parrinello M; Klein ML
    J Am Chem Soc; 2004 Aug; 126(31):9492-3. PubMed ID: 15291524
    [TBL] [Abstract][Full Text] [Related]  

  • 2. A recipe for the computation of the free energy barrier and the lowest free energy path of concerted reactions.
    Ensing B; Laio A; Parrinello M; Klein ML
    J Phys Chem B; 2005 Apr; 109(14):6676-87. PubMed ID: 16851750
    [TBL] [Abstract][Full Text] [Related]  

  • 3. 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]  

  • 4. Efficient and direct generation of multidimensional free energy surfaces via adiabatic dynamics without coordinate transformations.
    Abrams JB; Tuckerman ME
    J Phys Chem B; 2008 Dec; 112(49):15742-57. PubMed ID: 19367870
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Tracing the minimum-energy path on the free-energy surface.
    Fleurat-Lessard P; Ziegler T
    J Chem Phys; 2005 Aug; 123(8):084101. PubMed ID: 16164276
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Direct determination of reaction paths and stationary points on potential of mean force surfaces.
    Li G; Cui Q
    J Mol Graph Model; 2005 Oct; 24(2):82-93. PubMed ID: 16005650
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Umbrella integration in two or more reaction coordinates.
    Kästner J
    J Chem Phys; 2009 Jul; 131(3):034109. PubMed ID: 19624183
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Quantifying free energy profiles of proton transfer reactions in solution and proteins by using a diabatic FDFT mapping.
    Xiang Y; Warshel A
    J Phys Chem B; 2008 Jan; 112(3):1007-15. PubMed ID: 18166038
    [TBL] [Abstract][Full Text] [Related]  

  • 9. String method in collective variables: minimum free energy paths and isocommittor surfaces.
    Maragliano L; Fischer A; Vanden-Eijnden E; Ciccotti G
    J Chem Phys; 2006 Jul; 125(2):24106. PubMed ID: 16848576
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Evidence for concerted pathways in ion-pairing coupled electron transfers.
    Savéant JM
    J Am Chem Soc; 2008 Apr; 130(14):4732-41. PubMed ID: 18345668
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Obtaining reaction coordinates by likelihood maximization.
    Peters B; Trout BL
    J Chem Phys; 2006 Aug; 125(5):054108. PubMed ID: 16942204
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Finding reaction paths using the potential energy as reaction coordinate.
    Aguilar-Mogas A; Giménez X; Bofill JM
    J Chem Phys; 2008 Mar; 128(10):104102. PubMed ID: 18345872
    [TBL] [Abstract][Full Text] [Related]  

  • 13. From A to B in free energy space.
    Branduardi D; Gervasio FL; Parrinello M
    J Chem Phys; 2007 Feb; 126(5):054103. PubMed ID: 17302470
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Optimizing the structures of minimum and transition state on the free energy surface.
    Yang SY; Hristov I; Fleurat-Lessard P; Ziegler T
    J Phys Chem A; 2005 Jan; 109(1):197-204. PubMed ID: 16839106
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Revisiting the finite temperature string method for the calculation of reaction tubes and free energies.
    Vanden-Eijnden E; Venturoli M
    J Chem Phys; 2009 May; 130(19):194103. PubMed ID: 19466817
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Theoretical studies on the deacylation step of serine protease catalysis in the gas phase, in solution, and in elastase.
    Topf M; Richards WG
    J Am Chem Soc; 2004 Nov; 126(44):14631-41. PubMed ID: 15521783
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Mapping the backbone dihedral free-energy surfaces in small peptides in solution using adiabatic free-energy dynamics.
    Rosso L; Abrams JB; Tuckerman ME
    J Phys Chem B; 2005 Mar; 109(9):4162-7. PubMed ID: 16851477
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Computing Free Energy Differences of Configurational Basins.
    Giovannelli E; Cardini G; Gellini C; Pietraperzia G; Chelli R
    J Chem Theory Comput; 2015 Aug; 11(8):3561-71. PubMed ID: 26574441
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Metadynamics as a tool for exploring free energy landscapes of chemical reactions.
    Ensing B; De Vivo M; Liu Z; Moore P; Klein ML
    Acc Chem Res; 2006 Feb; 39(2):73-81. PubMed ID: 16489726
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Towards accurate ab initio QM/MM calculations of free-energy profiles of enzymatic reactions.
    Rosta E; Klähn M; Warshel A
    J Phys Chem B; 2006 Feb; 110(6):2934-41. PubMed ID: 16471904
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 7.