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 *

112 related articles for article (PubMed ID: 15614798)

  • 1. Development of a multipoint model for sulfur in proteins: a new parametrization scheme to reproduce high-level ab initio interaction energies.
    Wennmohs F; Schindler M
    J Comput Chem; 2005 Feb; 26(3):283-93. PubMed ID: 15614798
    [TBL] [Abstract][Full Text] [Related]  

  • 2. New model potentials for sulfur-copper(I) and sulfur-mercury(II) interactions in proteins: from ab initio to molecular dynamics.
    Fuchs JF; Nedev H; Poger D; Ferrand M; Brenner V; Dognon JP; Crouzy S
    J Comput Chem; 2006 May; 27(7):837-56. PubMed ID: 16541427
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Ab initio quantum mechanical study of the binding energies of human estrogen receptor alpha with its ligands: an application of fragment molecular orbital method.
    Fukuzawa K; Kitaura K; Uebayasi M; Nakata K; Kaminuma T; Nakano T
    J Comput Chem; 2005 Jan; 26(1):1-10. PubMed ID: 15521089
    [TBL] [Abstract][Full Text] [Related]  

  • 4. A new force field (ECEPP-05) for peptides, proteins, and organic molecules.
    Arnautova YA; Jagielska A; Scheraga HA
    J Phys Chem B; 2006 Mar; 110(10):5025-44. PubMed ID: 16526746
    [TBL] [Abstract][Full Text] [Related]  

  • 5. PEARLS: program for energetic analysis of receptor-ligand system.
    Han LY; Lin HH; Li ZR; Zheng CJ; Cao ZW; Xie B; Chen YZ
    J Chem Inf Model; 2006; 46(1):445-50. PubMed ID: 16426079
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Electrophilic attack on sulfur-sulfur bonds: coordination of lithium cations to sulfur-rich molecules studied by ab initio MO methods.
    Steudel Y; Wong MW; Steudel R
    Chemistry; 2005 Feb; 11(4):1281-93. PubMed ID: 15627950
    [TBL] [Abstract][Full Text] [Related]  

  • 7. A semiempirical free energy force field with charge-based desolvation.
    Huey R; Morris GM; Olson AJ; Goodsell DS
    J Comput Chem; 2007 Apr; 28(6):1145-52. PubMed ID: 17274016
    [TBL] [Abstract][Full Text] [Related]  

  • 8. VISCANA: visualized cluster analysis of protein-ligand interaction based on the ab initio fragment molecular orbital method for virtual ligand screening.
    Amari S; Aizawa M; Zhang J; Fukuzawa K; Mochizuki Y; Iwasawa Y; Nakata K; Chuman H; Nakano T
    J Chem Inf Model; 2006; 46(1):221-30. PubMed ID: 16426058
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Force-field parameters for the simulation of tetrahedral intermediates of serine hydrolases.
    Otte N; Bocola M; Thiel W
    J Comput Chem; 2009 Jan; 30(1):154-62. PubMed ID: 18566980
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Spectroscopically determined force field for water dimer: physically enhanced treatment of hydrogen bonding in molecular mechanics energy functions.
    Mannfors B; Palmo K; Krimm S
    J Phys Chem A; 2008 Dec; 112(49):12667-78. PubMed ID: 19012387
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Calculation of redox properties: understanding short- and long-range effects in rubredoxin.
    Sulpizi M; Raugei S; VandeVondele J; Carloni P; Sprik M
    J Phys Chem B; 2007 Apr; 111(15):3969-76. PubMed ID: 17388622
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Effective force field for liquid hydrogen fluoride from ab initio molecular dynamics simulation using the force-matching method.
    Izvekov S; Voth GA
    J Phys Chem B; 2005 Apr; 109(14):6573-86. PubMed ID: 16851738
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Automated ligand placement and refinement with a combined force field and shape potential.
    Wlodek S; Skillman AG; Nicholls A
    Acta Crystallogr D Biol Crystallogr; 2006 Jul; 62(Pt 7):741-9. PubMed ID: 16790930
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Refining the description of peptide backbone conformations improves protein simulations using the GROMOS 53A6 force field.
    Cao Z; Lin Z; Wang J; Liu H
    J Comput Chem; 2009 Mar; 30(4):645-60. PubMed ID: 18780355
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Molecular dynamics simulations of the chromophore binding site of Deinococcus radiodurans bacteriophytochrome using new force field parameters for the phytochromobilin chromophore.
    Kaminski S; Daminelli G; Mroginski MA
    J Phys Chem B; 2009 Jan; 113(4):945-58. PubMed ID: 19123828
    [TBL] [Abstract][Full Text] [Related]  

  • 16. The generalized molecular fractionation with conjugate caps/molecular mechanics method for direct calculation of protein energy.
    He X; Zhang JZ
    J Chem Phys; 2006 May; 124(18):184703. PubMed ID: 16709127
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Determination of proton transfer rate constants using Ab initio, molecular dynamics and density matrix evolution calculations.
    van der Spoel D; Berendsen HJ
    Pac Symp Biocomput; 1996; ():624-37. PubMed ID: 9390263
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Serine proteases: an ab initio molecular dynamics study.
    De Santis L; Carloni P
    Proteins; 1999 Dec; 37(4):611-8. PubMed ID: 10651276
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Direct folding simulation of alpha-helices and beta-hairpins based on a single all-atom force field with an implicit solvation model.
    Jang S; Kim E; Pak Y
    Proteins; 2007 Jan; 66(1):53-60. PubMed ID: 17063490
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Prediction of binding for a kind of non-peptic HCV NS3 serine protease inhibitors from plants by molecular docking and MM-PBSA method.
    Li X; Zhang W; Qiao X; Xu X
    Bioorg Med Chem; 2007 Jan; 15(1):220-6. PubMed ID: 17064917
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 6.