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 *

127 related articles for article (PubMed ID: 15974661)

  • 1. Robust and accurate method for free-energy calculation of charged molecular systems.
    Anwar J; Heyes DM
    J Chem Phys; 2005 Jun; 122(22):224117. PubMed ID: 15974661
    [TBL] [Abstract][Full Text] [Related]  

  • 2. pKa calculations in solution and proteins with QM/MM free energy perturbation simulations: a quantitative test of QM/MM protocols.
    Riccardi D; Schaefer P; Cui Q
    J Phys Chem B; 2005 Sep; 109(37):17715-33. PubMed ID: 16853267
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Absolute free-energy calculations of liquids using a harmonic reference state.
    Tyka MD; Sessions RB; Clarke AR
    J Phys Chem B; 2007 Aug; 111(32):9571-80. PubMed ID: 17655215
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Absolute free energy calculations by thermodynamic integration in four spatial dimensions.
    Rodinger T; Howell PL; Pomès R
    J Chem Phys; 2005 Jul; 123(3):34104. PubMed ID: 16080727
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Simulations of non-neutral slab systems with long-range electrostatic interactions in two-dimensional periodic boundary conditions.
    Ballenegger V; Arnold A; Cerdà JJ
    J Chem Phys; 2009 Sep; 131(9):094107. PubMed ID: 19739849
    [TBL] [Abstract][Full Text] [Related]  

  • 6. 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]  

  • 7. Partitioning scheme for density functional calculations of extended systems.
    He J; Di Paola C; Kantorovich L
    J Chem Phys; 2009 Apr; 130(14):144104. PubMed ID: 19368426
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Efficient calculation of many-body induced electrostatics in molecular systems.
    McLaughlin K; Cioce CR; Pham T; Belof JL; Space B
    J Chem Phys; 2013 Nov; 139(18):184112. PubMed ID: 24320259
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Generalized energy-based fragmentation approach for computing the ground-state energies and properties of large molecules.
    Li W; Li S; Jiang Y
    J Phys Chem A; 2007 Mar; 111(11):2193-9. PubMed ID: 17388268
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Computation of the free energy change associated with one-electron reduction of coenzyme immersed in water: a novel approach within the framework of the quantum mechanical/molecular mechanical method combined with the theory of energy representation.
    Takahashi H; Ohno H; Kishi R; Nakano M; Matubayasi N
    J Chem Phys; 2008 Nov; 129(20):205103. PubMed ID: 19045881
    [TBL] [Abstract][Full Text] [Related]  

  • 11. A reversible minimum-to-minimum mapping method for the calculation of free-energy differences.
    Theodorou DN
    J Chem Phys; 2006 Jan; 124(3):034109. PubMed ID: 16438569
    [TBL] [Abstract][Full Text] [Related]  

  • 12. An efficient method for the calculation of quantum mechanics/molecular mechanics free energies.
    Woods CJ; Manby FR; Mulholland AJ
    J Chem Phys; 2008 Jan; 128(1):014109. PubMed ID: 18190187
    [TBL] [Abstract][Full Text] [Related]  

  • 13. A classical point charge model study of system size dependence of oxidation and reorganization free energies in aqueous solution.
    Ayala R; Sprik M
    J Phys Chem B; 2008 Jan; 112(2):257-69. PubMed ID: 17994722
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Electrostatic field-adapted molecular fractionation with conjugated caps for energy calculations of charged biomolecules.
    Jiang N; Ma J; Jiang Y
    J Chem Phys; 2006 Mar; 124(11):114112. PubMed ID: 16555879
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Accurate calculation of the heats of formation for large main group compounds with spin-component scaled MP2 methods.
    Grimme S
    J Phys Chem A; 2005 Apr; 109(13):3067-77. PubMed ID: 16833631
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Energies of ions in water and nanopores within density functional theory.
    Leung K; Marsman M
    J Chem Phys; 2007 Oct; 127(15):154722. PubMed ID: 17949206
    [TBL] [Abstract][Full Text] [Related]  

  • 17. General methodology to optimize damping functions to account for charge penetration effects in electrostatic calculations using multicentered multipolar expansions.
    Werneck AS; Filho TM; Dardenne LE
    J Phys Chem A; 2008 Jan; 112(2):268-80. PubMed ID: 18095663
    [TBL] [Abstract][Full Text] [Related]  

  • 18. The limitations of Slater's element-dependent exchange functional from analytic density-functional theory.
    Zope RR; Dunlap BI
    J Chem Phys; 2006 Jan; 124(4):044107. PubMed ID: 16460149
    [TBL] [Abstract][Full Text] [Related]  

  • 19. On removal of charge singularity in Poisson-Boltzmann equation.
    Cai Q; Wang J; Zhao HK; Luo R
    J Chem Phys; 2009 Apr; 130(14):145101. PubMed ID: 19368474
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Revisiting the Frenkel-Ladd method to compute the free energy of solids: the Einstein molecule approach.
    Vega C; Noya EG
    J Chem Phys; 2007 Oct; 127(15):154113. PubMed ID: 17949138
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 7.