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: 27490188)

  • 21. Hybrid density functional-molecular mechanics calculations for core-electron binding energies of glycine in water solution.
    Niskanen J; Arul Murugan N; Rinkevicius Z; Vahtras O; Li C; Monti S; Carravetta V; Agren H
    Phys Chem Chem Phys; 2013 Jan; 15(1):244-54. PubMed ID: 23160171
    [TBL] [Abstract][Full Text] [Related]  

  • 22. Graph-convolutional neural networks for (QM)ML/MM molecular dynamics simulations.
    Hofstetter A; Böselt L; Riniker S
    Phys Chem Chem Phys; 2022 Sep; 24(37):22497-22512. PubMed ID: 36106790
    [TBL] [Abstract][Full Text] [Related]  

  • 23. Quantum mechanical/molecular mechanical study on the mechanism of the enzymatic Baeyer-Villiger reaction.
    Polyak I; Reetz MT; Thiel W
    J Am Chem Soc; 2012 Feb; 134(5):2732-41. PubMed ID: 22239272
    [TBL] [Abstract][Full Text] [Related]  

  • 24. A Molecular Dynamics (MD) and Quantum Mechanics/Molecular Mechanics (QM/MM) study on Ornithine Cyclodeaminase (OCD): a tale of two iminiums.
    Ion BF; Bushnell EA; Luna PD; Gauld JW
    Int J Mol Sci; 2012 Oct; 13(10):12994-3011. PubMed ID: 23202934
    [TBL] [Abstract][Full Text] [Related]  

  • 25. Solvent effects on the ultrafast nonradiative deactivation mechanisms of thymine in aqueous solution: excited-state QM/MM molecular dynamics simulations.
    Nakayama A; Arai G; Yamazaki S; Taketsugu T
    J Chem Phys; 2013 Dec; 139(21):214304. PubMed ID: 24320377
    [TBL] [Abstract][Full Text] [Related]  

  • 26. Conformations of nicotinamide adenine dinucleotide (NAD(+)) in various environments.
    Smith PE; Tanner JJ
    J Mol Recognit; 2000; 13(1):27-34. PubMed ID: 10679894
    [TBL] [Abstract][Full Text] [Related]  

  • 27. Assimilatory nitrate reductase: reduction and inhibition by NADH/NAD+ analogs.
    Trimboli AJ; Barber MJ
    Arch Biochem Biophys; 1994 Nov; 315(1):48-53. PubMed ID: 7979404
    [TBL] [Abstract][Full Text] [Related]  

  • 28. The adaptive buffered force QM/MM method in the CP2K and AMBER software packages.
    Mones L; Jones A; Götz AW; Laino T; Walker RC; Leimkuhler B; Csányi G; Bernstein N
    J Comput Chem; 2015 Apr; 36(9):633-48. PubMed ID: 25649827
    [TBL] [Abstract][Full Text] [Related]  

  • 29. Review on the QM/MM Methodologies and Their Application to Metalloproteins.
    Tzeliou CE; Mermigki MA; Tzeli D
    Molecules; 2022 Apr; 27(9):. PubMed ID: 35566011
    [TBL] [Abstract][Full Text] [Related]  

  • 30. Modeling reactive scattering of F(2P) at a liquid squalane interface: a hybrid QM/MM molecular dynamics study.
    Radak BK; Yockel S; Kim D; Schatz GC
    J Phys Chem A; 2009 Jul; 113(26):7218-26. PubMed ID: 19323516
    [TBL] [Abstract][Full Text] [Related]  

  • 31. Performance assessment of semiempirical molecular orbital methods in describing halogen bonding: quantum mechanical and quantum mechanical/molecular mechanical-molecular dynamics study.
    Ibrahim MA
    J Chem Inf Model; 2011 Oct; 51(10):2549-59. PubMed ID: 21942911
    [TBL] [Abstract][Full Text] [Related]  

  • 32. Direct hydride shift mechanism and stereoselectivity of P450nor confirmed by QM/MM calculations.
    Krámos B; Menyhárd DK; Oláh J
    J Phys Chem B; 2012 Jan; 116(2):872-85. PubMed ID: 22148861
    [TBL] [Abstract][Full Text] [Related]  

  • 33. Benchmark quantum-chemical calculations on a complete set of rotameric families of the DNA sugar-phosphate backbone and their comparison with modern density functional theory.
    Mládek A; Krepl M; Svozil D; Cech P; Otyepka M; Banáš P; Zgarbová M; Jurečka P; Sponer J
    Phys Chem Chem Phys; 2013 May; 15(19):7295-310. PubMed ID: 23575975
    [TBL] [Abstract][Full Text] [Related]  

  • 34. Solvatochromic shift of phenol blue in water from a combined Car-Parrinello molecular dynamics hybrid quantum mechanics-molecular mechanics and ZINDO approach.
    Murugan NA; Jha PC; Rinkevicius Z; Ruud K; Agren H
    J Chem Phys; 2010 Jun; 132(23):234508. PubMed ID: 20572722
    [TBL] [Abstract][Full Text] [Related]  

  • 35. A comparative study of trypsin specificity based on QM/MM molecular dynamics simulation and QM/MM GBSA calculation.
    Chen J; Wang J; Zhang Q; Chen K; Zhu W
    J Biomol Struct Dyn; 2015; 33(12):2606-18. PubMed ID: 25562613
    [TBL] [Abstract][Full Text] [Related]  

  • 36. Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method.
    König G; Mei Y; Pickard FC; Simmonett AC; Miller BT; Herbert JM; Woodcock HL; Brooks BR; Shao Y
    J Chem Theory Comput; 2016 Jan; 12(1):332-44. PubMed ID: 26613419
    [TBL] [Abstract][Full Text] [Related]  

  • 37. NAD
    Htet Y; Tennyson AG
    J Am Chem Soc; 2016 Dec; 138(49):15833-15836. PubMed ID: 27960347
    [TBL] [Abstract][Full Text] [Related]  

  • 38. Efficient and Accurate Potential Energy Surfaces of Puckering in Sugar-Modified Nucleosides.
    Mattelaer CA; Mattelaer HP; Rihon J; Froeyen M; Lescrinier E
    J Chem Theory Comput; 2021 Jun; 17(6):3814-3823. PubMed ID: 34000809
    [TBL] [Abstract][Full Text] [Related]  

  • 39. Study of mechanism of interaction of truncated isoniazid-nicotinamide adenine dinucleotide adduct against multiple enzymes of Mycobacterium tuberculosis by a computational approach.
    Jena L; Deshmukh S; Waghmare P; Kumar S; Harinath BC
    Int J Mycobacteriol; 2015 Dec; 4(4):276-83. PubMed ID: 26964808
    [TBL] [Abstract][Full Text] [Related]  

  • 40. Quantum refinement of protein structures: implementation and application to the red fluorescent protein DsRed.M1.
    Hsiao YW; Sanchez-Garcia E; Doerr M; Thiel W
    J Phys Chem B; 2010 Nov; 114(46):15413-23. PubMed ID: 20977248
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 6.