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 *

422 related articles for article (PubMed ID: 17349817)

  • 1. Theoretical bioinorganic chemistry: the electronic structure makes a difference.
    Kirchner B; Wennmohs F; Ye S; Neese F
    Curr Opin Chem Biol; 2007 Apr; 11(2):134-41. PubMed ID: 17349817
    [TBL] [Abstract][Full Text] [Related]  

  • 2. The roles of electronic exchange and correlation in charge-transfer- to-solvent dynamics: Many-electron nonadiabatic mixed quantum/classical simulations of photoexcited sodium anions in the condensed phase.
    Glover WJ; Larsen RE; Schwartz BJ
    J Chem Phys; 2008 Oct; 129(16):164505. PubMed ID: 19045282
    [TBL] [Abstract][Full Text] [Related]  

  • 3. The valence bond way: reactivity patterns of cytochrome P450 enzymes and synthetic analogs.
    Shaik S; Lai W; Chen H; Wang Y
    Acc Chem Res; 2010 Aug; 43(8):1154-65. PubMed ID: 20527755
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Combining quantum wavepacket ab initio molecular dynamics with QM/MM and QM/QM techniques: Implementation blending ONIOM and empirical valence bond theory.
    Sumner I; Iyengar SS
    J Chem Phys; 2008 Aug; 129(5):054109. PubMed ID: 18698890
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: sequential sampling and optimization on the potential of mean force surface.
    Hu H; Lu Z; Parks JM; Burger SK; Yang W
    J Chem Phys; 2008 Jan; 128(3):034105. PubMed ID: 18205486
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Singlet-triplet gaps in large multireference systems: spin-flip-driven alternatives for bioinorganic modeling.
    de la Lande A; Moliner V; Parisel O
    J Chem Phys; 2007 Jan; 126(3):035102. PubMed ID: 17249901
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Multireference ab initio quantum mechanics/molecular mechanics study on intermediates in the catalytic cycle of cytochrome P450(cam).
    Altun A; Kumar D; Neese F; Thiel W
    J Phys Chem A; 2008 Dec; 112(50):12904-10. PubMed ID: 18543897
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Spectroscopic methods in bioinorganic chemistry: blue to green to red copper sites.
    Solomon EI
    Inorg Chem; 2006 Oct; 45(20):8012-25. PubMed ID: 16999398
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Reaction mechanism of caspases: insights from QM/MM Car-Parrinello simulations.
    Sulpizi M; Laio A; VandeVondele J; Cattaneo A; Rothlisberger U; Carloni P
    Proteins; 2003 Aug; 52(2):212-24. PubMed ID: 12833545
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Scalable fine-grained parallelization of plane-wave-based ab initio molecular dynamics for large supercomputers.
    Vadali RV; Shi Y; Kumar S; Kale LV; Tuckerman ME; Martyna GJ
    J Comput Chem; 2004 Dec; 25(16):2006-22. PubMed ID: 15473008
    [TBL] [Abstract][Full Text] [Related]  

  • 11. New AMBER force field parameters of heme iron for cytochrome P450s determined by quantum chemical calculations of simplified models.
    Oda A; Yamaotsu N; Hirono S
    J Comput Chem; 2005 Jun; 26(8):818-26. PubMed ID: 15812779
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Electronic structure and spectroscopy of "superoxidized" iron centers in model systems: theoretical and experimental trends.
    Berry JF; DeBeer George S; Neese F
    Phys Chem Chem Phys; 2008 Aug; 10(30):4361-74. PubMed ID: 18654674
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Developing ab initio quality force fields from condensed phase quantum-mechanics/molecular-mechanics calculations through the adaptive force matching method.
    Akin-Ojo O; Song Y; Wang F
    J Chem Phys; 2008 Aug; 129(6):064108. PubMed ID: 18715052
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Structure and redox properties of the protein, rubredoxin, and its ligand and metal mutants studied by electronic structure calculation.
    Sundararajan M; Hillier IH; Burton NA
    J Phys Chem A; 2006 Jan; 110(2):785-90. PubMed ID: 16405354
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Simulations of liquid ammonia based on the combined quantum mechanical/molecular mechanical (QM/MM) approach.
    Tongraar A; Kerdcharoen T; Hannongbua S
    J Phys Chem A; 2006 Apr; 110(14):4924-9. PubMed ID: 16599463
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Modeling heme proteins using atomistic simulations.
    Bikiel DE; Boechi L; Capece L; Crespo A; De Biase PM; Di Lella S; González Lebrero MC; Martí MA; Nadra AD; Perissinotti LL; Scherlis DA; Estrin DA
    Phys Chem Chem Phys; 2006 Dec; 8(48):5611-28. PubMed ID: 17149482
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Experimental/theoretical electrostatic properties of a styrylquinoline-type HIV-1 integrase inhibitor and its progenitors.
    Firley D; Courcot B; Gillet JM; Fraisse B; Zouhiri F; Desmaële D; d'Angelo J; Ghermani NE
    J Phys Chem B; 2006 Jan; 110(1):537-47. PubMed ID: 16471566
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Bis(alpha-diimine)iron complexes: electronic structure determination by spectroscopy and broken symmetry density functional theoretical calculations.
    Muresan N; Lu CC; Ghosh M; Peters JC; Abe M; Henling LM; Weyhermöller T; Bill E; Wieghardt K
    Inorg Chem; 2008 Jun; 47(11):4579-90. PubMed ID: 18442239
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Ab initio quantum chemical and mixed quantum mechanics/molecular mechanics (QM/MM) methods for studying enzymatic catalysis.
    Friesner RA; Guallar V
    Annu Rev Phys Chem; 2005; 56():389-427. PubMed ID: 15796706
    [TBL] [Abstract][Full Text] [Related]  

  • 20. QM:QM electronic embedding using Mulliken atomic charges: energies and analytic gradients in an ONIOM framework.
    Hratchian HP; Parandekar PV; Raghavachari K; Frisch MJ; Vreven T
    J Chem Phys; 2008 Jan; 128(3):034107. PubMed ID: 18205488
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 22.