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 *

114 related articles for article (PubMed ID: 36137796)

  • 1. Linearly scaling computation of ddPCM solvation energy and forces using the fast multipole method.
    Mikhalev A; Nottoli M; Stamm B
    J Chem Phys; 2022 Sep; 157(11):114103. PubMed ID: 36137796
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Computation of forces arising from the polarizable continuum model within the domain-decomposition paradigm.
    Gatto P; Lipparini F; Stamm B
    J Chem Phys; 2017 Dec; 147(22):224108. PubMed ID: 29246039
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Linear scaling computation of forces for the domain-decomposition linear Poisson-Boltzmann method.
    Jha A; Nottoli M; Mikhalev A; Quan C; Stamm B
    J Chem Phys; 2023 Mar; 158(10):104105. PubMed ID: 36922147
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Free energy of solvation from molecular dynamics simulations for low dielectric solvents.
    Gonçalves PF; Stassen H
    J Comput Chem; 2003 Nov; 24(14):1758-65. PubMed ID: 12964194
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Discrimination between native and intentionally misfolded conformations of proteins: ES/IS, a new method for calculating conformational free energy that uses both dynamics simulations with an explicit solvent and an implicit solvent continuum model.
    Vorobjev YN; Almagro JC; Hermans J
    Proteins; 1998 Sep; 32(4):399-413. PubMed ID: 9726412
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Linearly scaling and almost Hamiltonian dielectric continuum molecular dynamics simulations through fast multipole expansions.
    Lorenzen K; Mathias G; Tavan P
    J Chem Phys; 2015 Nov; 143(18):184114. PubMed ID: 26567653
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Utilizing fast multipole expansions for efficient and accurate quantum-classical molecular dynamics simulations.
    Schwörer M; Lorenzen K; Mathias G; Tavan P
    J Chem Phys; 2015 Mar; 142(10):104108. PubMed ID: 25770527
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme.
    Garcia-Ratés M; Neese F
    J Comput Chem; 2020 Apr; 41(9):922-939. PubMed ID: 31889331
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions.
    Marenich AV; Cramer CJ; Truhlar DG
    J Phys Chem B; 2009 May; 113(18):6378-96. PubMed ID: 19366259
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Free energy of solvation from molecular dynamics simulation applying Voronoi-Delaunay triangulation to the cavity creation.
    Goncalves PF; Stassen H
    J Chem Phys; 2005 Dec; 123(21):214109. PubMed ID: 16356041
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model.
    Cossi M; Rega N; Scalmani G; Barone V
    J Comput Chem; 2003 Apr; 24(6):669-81. PubMed ID: 12666158
    [TBL] [Abstract][Full Text] [Related]  

  • 12. ES/IS: estimation of conformational free energy by combining dynamics simulations with explicit solvent with an implicit solvent continuum model.
    Vorobjev YN; Hermans J
    Biophys Chem; 1999 Apr; 78(1-2):195-205. PubMed ID: 10343388
    [TBL] [Abstract][Full Text] [Related]  

  • 13. An Adaptive Fast Multipole Boundary Element Method for Poisson-Boltzmann Electrostatics.
    Lu B; Cheng X; Huang J; McCammon JA
    J Chem Theory Comput; 2009 Jun; 5(6):1692-1699. PubMed ID: 19517026
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Linear-scaling multipole-accelerated Gaussian and finite-element Coulomb method.
    Watson MA; Kurashige Y; Nakajima T; Hirao K
    J Chem Phys; 2008 Feb; 128(5):054105. PubMed ID: 18266443
    [TBL] [Abstract][Full Text] [Related]  

  • 15. FAST MOLECULAR SOLVATION ENERGETICS AND FORCE COMPUTATION.
    Bajaj C; Zhao W
    SIAM J Sci Comput; 2010 Jan; 31(6):4524-4552. PubMed ID: 20200598
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Three-Dimensional RISM Integral Equation Theory for Polarizable Solute Models.
    Hoffgaard F; Heil J; Kast SM
    J Chem Theory Comput; 2013 Nov; 9(11):4718-26. PubMed ID: 26583390
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Fast Domain Decomposition Algorithm for Continuum Solvation Models: Energy and First Derivatives.
    Lipparini F; Stamm B; Cancès E; Maday Y; Mennucci B
    J Chem Theory Comput; 2013 Aug; 9(8):3637-48. PubMed ID: 26584117
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Wavelet formulation of the polarizable continuum model.
    Weijo V; Randrianarivony M; Harbrecht H; Frediani L
    J Comput Chem; 2010 May; 31(7):1469-77. PubMed ID: 19834886
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Parallelization of the integral equation formulation of the polarizable continuum model for higher-order response functions.
    Ferrighi L; Frediani L; Fossgaard E; Ruud K
    J Chem Phys; 2006 Oct; 125(15):154112. PubMed ID: 17059244
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Application of the frozen atom approximation to the GB/SA continuum model for solvation free energy.
    Guvench O; Weiser J; Shenkin P; Kolossváry I; Still WC
    J Comput Chem; 2002 Jan; 23(2):214-21. PubMed ID: 11924735
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 6.