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 *

172 related articles for article (PubMed ID: 14502493)

  • 1. Investigation on an orientation and interaction energy of the water molecule in the HIV-1 reverse transcriptase active site by quantum chemical calculations.
    Kuno M; Palangsuntikul R; Hannongbua S
    J Chem Inf Comput Sci; 2003; 43(5):1584-90. PubMed ID: 14502493
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Active site dynamics and combined quantum mechanics/molecular mechanics (QM/MM) modelling of a HIV-1 reverse transcriptase/DNA/dTTP complex.
    Rungrotmongkol T; Mulholland AJ; Hannongbua S
    J Mol Graph Model; 2007 Jul; 26(1):1-13. PubMed ID: 17046299
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Bridge water mediates nevirapine binding to wild type and Y181C HIV-1 reverse transcriptase--evidence from molecular dynamics simulations and MM-PBSA calculations.
    Treesuwan W; Hannongbua S
    J Mol Graph Model; 2009; 27(8):921-9. PubMed ID: 19414275
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Structure and functional implications of the polymerase active site region in a complex of HIV-1 RT with a double-stranded DNA template-primer and an antibody Fab fragment at 2.8 A resolution.
    Ding J; Das K; Hsiou Y; Sarafianos SG; Clark AD; Jacobo-Molina A; Tantillo C; Hughes SH; Arnold E
    J Mol Biol; 1998 Dec; 284(4):1095-111. PubMed ID: 9837729
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Electronic structure, binding energy, and solvation structure of the streptavidin-biotin supramolecular complex: ONIOM and 3D-RISM study.
    Li Q; Gusarov S; Evoy S; Kovalenko A
    J Phys Chem B; 2009 Jul; 113(29):9958-67. PubMed ID: 19545155
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Ab initio study of hydrogen-bond formation between aliphatic and phenolic hydroxy groups and selected amino acid side chains.
    Nagy PI; Erhardt PW
    J Phys Chem A; 2008 May; 112(18):4342-54. PubMed ID: 18373368
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Molecular simulation of the folding patterns of the omega-loop (Tyr181 to Tyr188) of HIV-1 reverse transcriptase.
    Mager PP
    Drug Des Discov; 1996 Dec; 14(3):213-23. PubMed ID: 9017364
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Mechanistic aspects of propene epoxidation by hydrogen peroxide. Catalytic role of water molecules, external electric field, and zeolite framework of TS-1.
    Stare J; Henson NJ; Eckert J
    J Chem Inf Model; 2009 Apr; 49(4):833-46. PubMed ID: 19267473
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Binding energy analysis for wild-type and Y181C mutant HIV-1 RT/8-Cl TIBO complex structures: quantum chemical calculations based on the ONIOM method.
    Saen-oon S; Kuno M; Hannongbua S
    Proteins; 2005 Dec; 61(4):859-69. PubMed ID: 16245320
    [TBL] [Abstract][Full Text] [Related]  

  • 10. A theoretical study of torsional flexibility in the active site of aspartic proteinases: implications for catalysis.
    Beveridge A
    Proteins; 1996 Mar; 24(3):322-34. PubMed ID: 8778779
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Interaction energy of a water molecule with a single-layer graphitic surface modeled by hydrogen- and fluorine-terminated clusters.
    Sudiarta IW; Geldart DJ
    J Phys Chem A; 2006 Sep; 110(35):10501-6. PubMed ID: 16942056
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Role of structural water molecule in HIV protease-inhibitor complexes: a QM/MM study.
    Suresh CH; Vargheese AM; Vijayalakshmi KP; Mohan N; Koga N
    J Comput Chem; 2008 Aug; 29(11):1840-9. PubMed ID: 18351589
    [TBL] [Abstract][Full Text] [Related]  

  • 13. The protein backbone makes important contributions to 4-oxalocrotonate tautomerase enzyme catalysis: understanding from theory and experiment.
    Cisneros GA; Wang M; Silinski P; Fitzgerald MC; Yang W
    Biochemistry; 2004 Jun; 43(22):6885-92. PubMed ID: 15170325
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Two-way effects between hydrogen bond and intramolecular resonance effect: an ab initio study on complexes of formamide and its derivatives with water.
    Liu T; Li H; Huang MB; Duan Y; Wang ZX
    J Phys Chem A; 2008 Jun; 112(24):5436-47. PubMed ID: 18503289
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Redefinition of rubisco carboxylase reaction reveals origin of water for hydration and new roles for active-site residues.
    Kannappan B; Gready JE
    J Am Chem Soc; 2008 Nov; 130(45):15063-80. PubMed ID: 18855361
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Treatment of dilute clusters of methanol and water by ab initio quantum mechanical calculations.
    Ruckenstein E; Shulgin IL; Tilson JL
    J Phys Chem A; 2005 Feb; 109(5):807-15. PubMed ID: 16838951
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Mapping the energetics of water-protein and water-ligand interactions with the "natural" HINT forcefield: predictive tools for characterizing the roles of water in biomolecules.
    Amadasi A; Spyrakis F; Cozzini P; Abraham DJ; Kellogg GE; Mozzarelli A
    J Mol Biol; 2006 Apr; 358(1):289-309. PubMed ID: 16497327
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Theoretical perspectives on the reaction mechanism of serine proteases: the reaction free energy profiles of the acylation process.
    Ishida T; Kato S
    J Am Chem Soc; 2003 Oct; 125(39):12035-48. PubMed ID: 14505425
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Mechanism of the hydration of carbon dioxide: direct participation of H2O versus microsolvation.
    Nguyen MT; Matus MH; Jackson VE; Vu TN; Rustad JR; Dixon DA
    J Phys Chem A; 2008 Oct; 112(41):10386-98. PubMed ID: 18816037
    [TBL] [Abstract][Full Text] [Related]  

  • 20. A study of the binding energies of efavirenz to wild-type and K103N/Y181C HIV-1 reverse transcriptase based on the ONIOM method.
    Srivab P; Hannongbua S
    ChemMedChem; 2008 May; 3(5):803-11. PubMed ID: 18338369
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 9.