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: 22667560)

  • 21. The QM-MM interface for CHARMM-deMon.
    Lev B; Zhang R; de la Lande A; Salahub D; Noskov SY
    J Comput Chem; 2010 Apr; 31(5):1015-23. PubMed ID: 20027641
    [TBL] [Abstract][Full Text] [Related]  

  • 22. Reaction path potential for complex systems derived from combined ab initio quantum mechanical and molecular mechanical calculations.
    Lu Z; Yang W
    J Chem Phys; 2004 Jul; 121(1):89-100. PubMed ID: 15260525
    [TBL] [Abstract][Full Text] [Related]  

  • 23. Structures in solutions from joint experimental-computational analysis: applications to cyclic molecules and studies of noncovalent interactions.
    Aliev AE; Mia ZA; Khaneja HS; King FD
    J Phys Chem A; 2012 Jan; 116(3):1093-109. PubMed ID: 22204632
    [TBL] [Abstract][Full Text] [Related]  

  • 24. Theoretical studies on photoisomerizations of (6-4) and Dewar photolesions in DNA.
    Ai YJ; Liao RZ; Chen SF; Luo Y; Fang WH
    J Phys Chem B; 2010 Nov; 114(44):14096-102. PubMed ID: 20961081
    [TBL] [Abstract][Full Text] [Related]  

  • 25. 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]  

  • 26. Hydration of sodium(I) and potassium(I) revisited: a comparative QM/MM and QMCF MD simulation study of weakly hydrated ions.
    Azam SS; Hofer TS; Randolf BR; Rode BM
    J Phys Chem A; 2009 Mar; 113(9):1827-34. PubMed ID: 19203258
    [TBL] [Abstract][Full Text] [Related]  

  • 27. Towards biochemically relevant QM computations on nucleic acids: controlled electronic structure geometry optimization of nucleic acid structural motifs using penalty restraint functions.
    Kruse H; Šponer J
    Phys Chem Chem Phys; 2015 Jan; 17(2):1399-410. PubMed ID: 25427983
    [TBL] [Abstract][Full Text] [Related]  

  • 28. Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review.
    de la Lande A; Alvarez-Ibarra A; Hasnaoui K; Cailliez F; Wu X; Mineva T; Cuny J; Calaminici P; López-Sosa L; Geudtner G; Navizet I; Garcia Iriepa C; Salahub DR; Köster AM
    Molecules; 2019 Apr; 24(9):. PubMed ID: 31035516
    [TBL] [Abstract][Full Text] [Related]  

  • 29. Dynamics on the electronically excited state surface of the bioluminescent firefly luciferase-oxyluciferin system.
    Song CI; Rhee YM
    J Am Chem Soc; 2011 Aug; 133(31):12040-9. PubMed ID: 21728350
    [TBL] [Abstract][Full Text] [Related]  

  • 30. The DNA and RNA sugar-phosphate backbone emerges as the key player. An overview of quantum-chemical, structural biology and simulation studies.
    Šponer J; Mládek A; Šponer JE; Svozil D; Zgarbová M; Banáš P; Jurečka P; Otyepka M
    Phys Chem Chem Phys; 2012 Nov; 14(44):15257-77. PubMed ID: 23072945
    [TBL] [Abstract][Full Text] [Related]  

  • 31. Communication: Quantum polarized fluctuating charge model: a practical method to include ligand polarizability in biomolecular simulations.
    Kimura SR; Rajamani R; Langley DR
    J Chem Phys; 2011 Dec; 135(23):231101. PubMed ID: 22191857
    [TBL] [Abstract][Full Text] [Related]  

  • 32. A time-dependent density-functional approach to nonadiabatic electron-nucleus dynamics: formulation and photochemical application.
    Hirai H; Sugino O
    Phys Chem Chem Phys; 2009 Jun; 11(22):4570-8. PubMed ID: 19475177
    [TBL] [Abstract][Full Text] [Related]  

  • 33. Chromophore/DNA interactions: femto- to nanosecond spectroscopy, NMR structure, and electron transfer theory.
    von Feilitzsch T; Tuma J; Neubauer H; Verdier L; Haselsberger R; Feick R; Gurzadyan G; Voityuk AA; Griesinger C; Michel-Beyerle ME
    J Phys Chem B; 2008 Jan; 112(3):973-89. PubMed ID: 18163608
    [TBL] [Abstract][Full Text] [Related]  

  • 34. Stabilization of radical anion states of nucleobases in DNA.
    Voityuk AA
    Phys Chem Chem Phys; 2009 Dec; 11(45):10608-13. PubMed ID: 20145805
    [TBL] [Abstract][Full Text] [Related]  

  • 35. 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]  

  • 36. Correlation between electron localization and metal ion mutagenicity in DNA synthesis from QM/MM calculations.
    Chaudret R; Piquemal JP; Cisneros GA
    Phys Chem Chem Phys; 2011 Jun; 13(23):11239-47. PubMed ID: 21566841
    [TBL] [Abstract][Full Text] [Related]  

  • 37. Ab initio ONIOM-molecular dynamics (MD) study on the deamination reaction by cytidine deaminase.
    Matsubara T; Dupuis M; Aida M
    J Phys Chem B; 2007 Aug; 111(33):9965-74. PubMed ID: 17661509
    [TBL] [Abstract][Full Text] [Related]  

  • 38. Photochemical reactions in biological systems: probing the effect of the environment by means of hybrid quantum chemistry/molecular mechanics simulations.
    Boggio-Pasqua M; Burmeister CF; Robb MA; Groenhof G
    Phys Chem Chem Phys; 2012 Jun; 14(22):7912-28. PubMed ID: 22534732
    [TBL] [Abstract][Full Text] [Related]  

  • 39. Spherical electron cloud hopping molecular dynamics simulation on dissociative recombination of protonated water.
    Yu HG
    J Phys Chem A; 2009 Jun; 113(24):6555-61. PubMed ID: 19469513
    [TBL] [Abstract][Full Text] [Related]  

  • 40. First principles multielectron mixed quantum/classical simulations in the condensed phase. I. An efficient Fourier-grid method for solving the many-electron problem.
    Glover WJ; Larsen RE; Schwartz BJ
    J Chem Phys; 2010 Apr; 132(14):144101. PubMed ID: 20405979
    [TBL] [Abstract][Full Text] [Related]  

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