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 *

189 related articles for article (PubMed ID: 26584390)

  • 41. Accelerating
    Pan X; Van R; Epifanovsky E; Liu J; Pu J; Nam K; Shao Y
    J Phys Chem B; 2022 Jun; ():. PubMed ID: 35653199
    [TBL] [Abstract][Full Text] [Related]  

  • 42. Paradynamics: an effective and reliable model for ab initio QM/MM free-energy calculations and related tasks.
    Plotnikov NV; Kamerlin SC; Warshel A
    J Phys Chem B; 2011 Jun; 115(24):7950-62. PubMed ID: 21618985
    [TBL] [Abstract][Full Text] [Related]  

  • 43. Structure and dynamics of the hydration shells of the Zn(2+) ion from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations.
    Cauët E; Bogatko S; Weare JH; Fulton JL; Schenter GK; Bylaska EJ
    J Chem Phys; 2010 May; 132(19):194502. PubMed ID: 20499974
    [TBL] [Abstract][Full Text] [Related]  

  • 44. Conformational space of clindamycin studied by ab initio and full-atom molecular dynamics.
    Kulczycka-Mierzejewska K; Trylska J; Sadlej J
    J Mol Model; 2016 Jan; 22(1):20. PubMed ID: 26733483
    [TBL] [Abstract][Full Text] [Related]  

  • 45. QM/MM Reweighting Free Energy SCF for Geometry Optimization on Extensive Free Energy Surface of Enzymatic Reaction.
    Kosugi T; Hayashi S
    J Chem Theory Comput; 2012 Jan; 8(1):322-34. PubMed ID: 26592893
    [TBL] [Abstract][Full Text] [Related]  

  • 46. Crystallization and characterization of the thallium form of the Oxytricha nova G-quadruplex.
    Gill ML; Strobel SA; Loria JP
    Nucleic Acids Res; 2006; 34(16):4506-14. PubMed ID: 16945956
    [TBL] [Abstract][Full Text] [Related]  

  • 47. Acceleration of Ab Initio QM/MM Calculations under Periodic Boundary Conditions by Multiscale and Multiple Time Step Approaches.
    Nam K
    J Chem Theory Comput; 2014 Oct; 10(10):4175-83. PubMed ID: 26588116
    [TBL] [Abstract][Full Text] [Related]  

  • 48. QuanPol: a full spectrum and seamless QM/MM program.
    Thellamurege NM; Si D; Cui F; Zhu H; Lai R; Li H
    J Comput Chem; 2013 Dec; 34(32):2816-33. PubMed ID: 24122765
    [TBL] [Abstract][Full Text] [Related]  

  • 49. Accelerating QM/MM free energy calculations: representing the surroundings by an updated mean charge distribution.
    Rosta E; Haranczyk M; Chu ZT; Warshel A
    J Phys Chem B; 2008 May; 112(18):5680-92. PubMed ID: 18412414
    [TBL] [Abstract][Full Text] [Related]  

  • 50. Computational modeling of carbohydrate-recognition process in E-selectin complex: structural mapping of sialyl Lewis X onto ab initio QM/MM free energy surface.
    Ishida T
    J Phys Chem B; 2010 Mar; 114(11):3950-64. PubMed ID: 20078087
    [TBL] [Abstract][Full Text] [Related]  

  • 51. An Ab Initio QM/MM Study of the Electrostatic Contribution to Catalysis in the Active Site of Ketosteroid Isomerase.
    Wang X; He X
    Molecules; 2018 Sep; 23(10):. PubMed ID: 30241317
    [TBL] [Abstract][Full Text] [Related]  

  • 52. Biomolecular force fields: where have we been, where are we now, where do we need to go and how do we get there?
    Dauber-Osguthorpe P; Hagler AT
    J Comput Aided Mol Des; 2019 Feb; 33(2):133-203. PubMed ID: 30506158
    [TBL] [Abstract][Full Text] [Related]  

  • 53. Refinement of protein crystal structures using energy restraints derived from linear-scaling quantum mechanics.
    Yu N; Yennawar HP; Merz KM
    Acta Crystallogr D Biol Crystallogr; 2005 Mar; 61(Pt 3):322-32. PubMed ID: 15735343
    [TBL] [Abstract][Full Text] [Related]  

  • 54. Effect of DNA Environment on Electronically Excited States of Methylene Blue Evaluated by a Three-Layered QM/QM/MM ONIOM Scheme.
    Nogueira JJ; Roßbach S; Ochsenfeld C; González L
    J Chem Theory Comput; 2018 Aug; 14(8):4298-4308. PubMed ID: 29906110
    [TBL] [Abstract][Full Text] [Related]  

  • 55. 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]  

  • 56. A Fast QM/MM (Quantum Mechanical/Molecular Mechanical) Approach to Calculate Nuclear Magnetic Resonance Chemical Shifts for Macromolecules.
    Wang B; Merz KM
    J Chem Theory Comput; 2006 Jan; 2(1):209-15. PubMed ID: 26626395
    [TBL] [Abstract][Full Text] [Related]  

  • 57. Automated Fragmentation QM/MM Calculation of Amide Proton Chemical Shifts in Proteins with Explicit Solvent Model.
    Zhu T; Zhang JZ; He X
    J Chem Theory Comput; 2013 Apr; 9(4):2104-14. PubMed ID: 26583557
    [TBL] [Abstract][Full Text] [Related]  

  • 58. Efficient Strategy for the Calculation of Solvation Free Energies in Water and Chloroform at the Quantum Mechanical/Molecular Mechanical Level.
    Wang M; Li P; Jia X; Liu W; Shao Y; Hu W; Zheng J; Brooks BR; Mei Y
    J Chem Inf Model; 2017 Oct; 57(10):2476-2489. PubMed ID: 28933850
    [TBL] [Abstract][Full Text] [Related]  

  • 59. Determination of accurate backbone chemical shift tensors in microcrystalline proteins by integrating MAS NMR and QM/MM.
    Fritz M; Quinn CM; Wang M; Hou G; Lu X; Koharudin LMI; Struppe J; Case DA; Polenova T; Gronenborn AM
    Phys Chem Chem Phys; 2018 Apr; 20(14):9543-9553. PubMed ID: 29577158
    [TBL] [Abstract][Full Text] [Related]  

  • 60. Accurate assessment of the strain energy in a protein-bound drug using QM/MM X-ray refinement and converged quantum chemistry.
    Fu Z; Li X; Merz KM
    J Comput Chem; 2011 Sep; 32(12):2587-97. PubMed ID: 21598285
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 10.