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 *

138 related articles for article (PubMed ID: 16419018)

  • 1. An algorithm for the uniform sampling of iso-energy surfaces and for the calculation of microcanonical averages.
    Rapallo A
    J Comput Chem; 2006 Mar; 27(4):414-25. PubMed ID: 16419018
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Effects of Temperature Control Algorithms on Transport Properties and Kinetics in Molecular Dynamics Simulations.
    Basconi JE; Shirts MR
    J Chem Theory Comput; 2013 Jul; 9(7):2887-99. PubMed ID: 26583973
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Implementations of Nosé-Hoover and Nosé-Poincaré thermostats in mesoscopic dynamic simulations with the united-residue model of a polypeptide chain.
    Kleinerman DS; Czaplewski C; Liwo A; Scheraga HA
    J Chem Phys; 2008 Jun; 128(24):245103. PubMed ID: 18601387
    [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. Potential energy constrained molecular dynamics simulations.
    Rapallo A
    J Chem Phys; 2004 Sep; 121(9):4033-42. PubMed ID: 15332948
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Efficient stochastic thermostatting of path integral molecular dynamics.
    Ceriotti M; Parrinello M; Markland TE; Manolopoulos DE
    J Chem Phys; 2010 Sep; 133(12):124104. PubMed ID: 20886921
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Effects of thermostatting in molecular dynamics on anharmonic properties of crystals: Application to fcc Al at high pressure and temperature.
    Moustafa SG; Schultz AJ; Kofke DA
    J Chem Phys; 2018 Sep; 149(12):124109. PubMed ID: 30278666
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Generalization of Nose and Nose-hoover isothermal dynamics.
    Branka AC; Wojciechowski KW
    Phys Rev E Stat Phys Plasmas Fluids Relat Interdiscip Topics; 2000 Sep; 62(3 Pt A):3281-92. PubMed ID: 11088826
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Multibaric-multithermal ensemble molecular dynamics simulations.
    Okumura H; Okamoto Y
    J Comput Chem; 2006 Feb; 27(3):379-95. PubMed ID: 16381079
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Generalized-ensemble algorithms: enhanced sampling techniques for Monte Carlo and molecular dynamics simulations.
    Okamoto Y
    J Mol Graph Model; 2004 May; 22(5):425-39. PubMed ID: 15099838
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Non-Hamiltonian equations of motion with a conserved energy.
    Sergi A; Ferrario M
    Phys Rev E Stat Nonlin Soft Matter Phys; 2001 Nov; 64(5 Pt 2):056125. PubMed ID: 11736032
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Rosenbluth-sampled nonequilibrium work method for calculation of free energies in molecular simulation.
    Wu D; Kofke DA
    J Chem Phys; 2005 May; 122(20):204104. PubMed ID: 15945710
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Constructing irregular surfaces to enclose macromolecular complexes for mesoscale modeling using the discrete surface charge optimization (DISCO) algorithm.
    Zhang Q; Beard DA; Schlick T
    J Comput Chem; 2003 Dec; 24(16):2063-74. PubMed ID: 14531059
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Evaluation of efficiency of reference potential spatial warping algorithm in conformational sampling of peptides.
    Ishitani R; Shimizu K; Terada T
    J Chem Phys; 2006 Jun; 124(21):214902. PubMed ID: 16774437
    [TBL] [Abstract][Full Text] [Related]  

  • 15. The molecular potential energy surface and vibrational energy levels of methyl fluoride. Part II.
    Manson SA; Law MM; Atkinson IA; Thomson GA
    Phys Chem Chem Phys; 2006 Jun; 8(24):2855-65. PubMed ID: 16775641
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Sigma method for the microcanonical entropy or density of states.
    Persson RA
    Phys Rev E Stat Nonlin Soft Matter Phys; 2013 May; 87(5):054101. PubMed ID: 23767657
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Further cautionary tales on thermostatting in molecular dynamics: Energy equipartitioning and non-equilibrium processes in gas-phase simulations.
    Halonen R; Neefjes I; Reischl B
    J Chem Phys; 2023 May; 158(19):. PubMed ID: 37184012
    [TBL] [Abstract][Full Text] [Related]  

  • 18. A unified thermostat scheme for efficient configurational sampling for classical/quantum canonical ensembles via molecular dynamics.
    Zhang Z; Liu X; Chen Z; Zheng H; Yan K; Liu J
    J Chem Phys; 2017 Jul; 147(3):034109. PubMed ID: 28734283
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Metadynamics in essential coordinates: free energy simulation of conformational changes.
    Spiwok V; Lipovová P; Králová B
    J Phys Chem B; 2007 Mar; 111(12):3073-6. PubMed ID: 17388445
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Decomposition-order effects of time integrator on ensemble averages for the Nosé-Hoover thermostat.
    Itoh SG; Morishita T; Okumura H
    J Chem Phys; 2013 Aug; 139(6):064103. PubMed ID: 23947839
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 7.