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 *

155 related articles for article (PubMed ID: 27453632)

  • 21. Q-Next: A Fast, Parallel, and Diagonalization-Free Alternative to Direct Inversion of the Iterative Subspace.
    Seidl C; Barca GMJ
    J Chem Theory Comput; 2022 Jul; 18(7):4164-4176. PubMed ID: 35748512
    [TBL] [Abstract][Full Text] [Related]  

  • 22. Energy-Represented Direct Inversion in the Iterative Subspace within a Hybrid Geometry Optimization Method.
    Li X; Frisch MJ
    J Chem Theory Comput; 2006 May; 2(3):835-9. PubMed ID: 26626690
    [TBL] [Abstract][Full Text] [Related]  

  • 23. Bennett's acceptance ratio and histogram analysis methods enhanced by umbrella sampling along a reaction coordinate in configurational space.
    Kim I; Allen TW
    J Chem Phys; 2012 Apr; 136(16):164103. PubMed ID: 22559466
    [TBL] [Abstract][Full Text] [Related]  

  • 24. Direct inversion of the iterative subspace with contracted planewave basis functions.
    Stuart DW; Mosey NJ
    J Comput Chem; 2018 Sep; 39(23):1890-1901. PubMed ID: 30247768
    [TBL] [Abstract][Full Text] [Related]  

  • 25. The trust-region self-consistent field method in Kohn-Sham density-functional theory.
    Thøgersen L; Olsen J; Köhn A; Jørgensen P; Sałek P; Helgaker T
    J Chem Phys; 2005 Aug; 123(7):074103. PubMed ID: 16229555
    [TBL] [Abstract][Full Text] [Related]  

  • 26. Iterative subspace algorithms for finite-temperature solution of Dyson equation.
    Pokhilko P; Yeh CN; Zgid D
    J Chem Phys; 2022 Mar; 156(9):094101. PubMed ID: 35259903
    [TBL] [Abstract][Full Text] [Related]  

  • 27. A trust-region augmented Hessian implementation for restricted and unrestricted Hartree-Fock and Kohn-Sham methods.
    Helmich-Paris B
    J Chem Phys; 2021 Apr; 154(16):164104. PubMed ID: 33940809
    [TBL] [Abstract][Full Text] [Related]  

  • 28. Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations.
    Stelzl LS; Kells A; Rosta E; Hummer G
    J Chem Theory Comput; 2017 Dec; 13(12):6328-6342. PubMed ID: 29059525
    [TBL] [Abstract][Full Text] [Related]  

  • 29. BayesWHAM: A Bayesian approach for free energy estimation, reweighting, and uncertainty quantification in the weighted histogram analysis method.
    Ferguson AL
    J Comput Chem; 2017 Jul; 38(18):1583-1605. PubMed ID: 28475830
    [TBL] [Abstract][Full Text] [Related]  

  • 30. A diagonalization-free optimization algorithm for solving Kohn-Sham equations of closed-shell molecules.
    Mrovec M; Berger JA
    J Comput Chem; 2021 Mar; 42(7):492-504. PubMed ID: 33347643
    [TBL] [Abstract][Full Text] [Related]  

  • 31. Ligand Binding Thermodynamic Cycles: Hysteresis, the Locally Weighted Histogram Analysis Method, and the Overlapping States Matrix.
    Cui D; Zhang BW; Tan Z; Levy RM
    J Chem Theory Comput; 2020 Jan; 16(1):67-79. PubMed ID: 31743019
    [TBL] [Abstract][Full Text] [Related]  

  • 32. Phase Equilibria of Solid and Fluid Phases from Molecular Dynamics Simulations with Equilibrium and Nonequilibrium Free Energy Methods.
    Bauer G; Gross J
    J Chem Theory Comput; 2019 Jun; 15(6):3778-3792. PubMed ID: 31046270
    [TBL] [Abstract][Full Text] [Related]  

  • 33. Comparison of the umbrella sampling and the double decoupling method in binding free energy predictions for SAMPL6 octa-acid host-guest challenges.
    Nishikawa N; Han K; Wu X; Tofoleanu F; Brooks BR
    J Comput Aided Mol Des; 2018 Oct; 32(10):1075-1086. PubMed ID: 30324304
    [TBL] [Abstract][Full Text] [Related]  

  • 34. Mean force based temperature accelerated sliced sampling: Efficient reconstruction of high dimensional free energy landscapes.
    Pal A; Pal S; Verma S; Shiga M; Nair NN
    J Comput Chem; 2021 Oct; 42(28):1996-2003. PubMed ID: 34398461
    [TBL] [Abstract][Full Text] [Related]  

  • 35. Discarding Information from Previous Iterations in an Optimal Way To Solve the Coupled Cluster Amplitude Equations.
    Ettenhuber P; Jørgensen P
    J Chem Theory Comput; 2015 Apr; 11(4):1518-24. PubMed ID: 26574363
    [TBL] [Abstract][Full Text] [Related]  

  • 36. Conformational sampling of oligosaccharides using Hamiltonian replica exchange with two-dimensional dihedral biasing potentials and the weighted histogram analysis method (WHAM).
    Yang M; MacKerell AD
    J Chem Theory Comput; 2015 Feb; 11(2):788-99. PubMed ID: 25705140
    [TBL] [Abstract][Full Text] [Related]  

  • 37. Use of the Weighted Histogram Analysis Method for the Analysis of Simulated and Parallel Tempering Simulations.
    Chodera JD; Swope WC; Pitera JW; Seok C; Dill KA
    J Chem Theory Comput; 2007 Jan; 3(1):26-41. PubMed ID: 26627148
    [TBL] [Abstract][Full Text] [Related]  

  • 38. Linear-scaling implementation of molecular electronic self-consistent field theory.
    Sałek P; Høst S; Thøgersen L; Jørgensen P; Manninen P; Olsen J; Jansík B; Reine S; Pawłowski F; Tellgren E; Helgaker T; Coriani S
    J Chem Phys; 2007 Mar; 126(11):114110. PubMed ID: 17381199
    [TBL] [Abstract][Full Text] [Related]  

  • 39. Solving Coupled Cluster Equations by the Newton Krylov Method.
    Yang C; Brabec J; Veis L; Williams-Young DB; Kowalski K
    Front Chem; 2020; 8():590184. PubMed ID: 33363108
    [TBL] [Abstract][Full Text] [Related]  

  • 40. Bayesian estimation of free energies from equilibrium simulations.
    Habeck M
    Phys Rev Lett; 2012 Sep; 109(10):100601. PubMed ID: 23005272
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 8.