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 *

283 related articles for article (PubMed ID: 16021597)

  • 21. E-novo: an automated workflow for efficient structure-based lead optimization.
    Pearce BC; Langley DR; Kang J; Huang H; Kulkarni A
    J Chem Inf Model; 2009 Jul; 49(7):1797-809. PubMed ID: 19552372
    [TBL] [Abstract][Full Text] [Related]  

  • 22. Mechanistic insights into triterpene synthesis from quantum mechanical calculations. Detection of systematic errors in B3LYP cyclization energies.
    Matsuda SP; Wilson WK; Xiong Q
    Org Biomol Chem; 2006 Feb; 4(3):530-43. PubMed ID: 16446812
    [TBL] [Abstract][Full Text] [Related]  

  • 23. FLEXS: a method for fast flexible ligand superposition.
    Lemmen C; Lengauer T; Klebe G
    J Med Chem; 1998 Nov; 41(23):4502-20. PubMed ID: 9804690
    [TBL] [Abstract][Full Text] [Related]  

  • 24. A comprehensive docking study on the selectivity of binding of aromatic compounds to proteins.
    Hetényi C; Maran U; Karelson M
    J Chem Inf Comput Sci; 2003; 43(5):1576-83. PubMed ID: 14502492
    [TBL] [Abstract][Full Text] [Related]  

  • 25. Computational study of the thermochemistry of organophosphorus(III) compounds.
    Dorofeeva OV; Moiseeva NF
    J Phys Chem A; 2006 Jul; 110(28):8925-32. PubMed ID: 16836456
    [TBL] [Abstract][Full Text] [Related]  

  • 26. Comparison of aromatic NH···π, OH···π, and CH···π interactions of alanine using MP2, CCSD, and DFT methods.
    Mohan N; Vijayalakshmi KP; Koga N; Suresh CH
    J Comput Chem; 2010 Dec; 31(16):2874-82. PubMed ID: 20928850
    [TBL] [Abstract][Full Text] [Related]  

  • 27. A strategy for the incorporation of water molecules present in a ligand binding site into a three-dimensional quantitative structure--activity relationship analysis.
    Pastor M; Cruciani G; Watson KA
    J Med Chem; 1997 Dec; 40(25):4089-102. PubMed ID: 9406599
    [TBL] [Abstract][Full Text] [Related]  

  • 28. Binding response: a descriptor for selecting ligand binding site on protein surfaces.
    Zhong S; MacKerell AD
    J Chem Inf Model; 2007; 47(6):2303-15. PubMed ID: 17900106
    [TBL] [Abstract][Full Text] [Related]  

  • 29. 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]  

  • 30. Validation of an automated procedure for the prediction of relative free energies of binding on a set of aldose reductase inhibitors.
    Ferrari AM; Degliesposti G; Sgobba M; Rastelli G
    Bioorg Med Chem; 2007 Dec; 15(24):7865-77. PubMed ID: 17870536
    [TBL] [Abstract][Full Text] [Related]  

  • 31. Ligand-protein docking using a quantum stochastic tunneling optimization method.
    Mancera RL; Källblad P; Todorov NP
    J Comput Chem; 2004 Apr; 25(6):858-64. PubMed ID: 15011257
    [TBL] [Abstract][Full Text] [Related]  

  • 32. Quantum chemical associations ligand-residue: their role to predict flavonoid binding sites in proteins.
    Rolo-Naranjo A; Codorniu-Hernández E; Ferro N
    J Chem Inf Model; 2010 May; 50(5):924-33. PubMed ID: 20373791
    [TBL] [Abstract][Full Text] [Related]  

  • 33. Noncovalent interactions of Cu+ with N-donor ligands (pyridine, 4,4-dipyridyl, 2,2-dipyridyl, and 1,10-phenanthroline): collision-induced dissociation and theoretical studies.
    Rannulu NS; Rodgers MT
    J Phys Chem A; 2007 May; 111(18):3465-79. PubMed ID: 17439193
    [TBL] [Abstract][Full Text] [Related]  

  • 34. Substituent effects on enthalpies of formation of nitrogen heterocycles: 2-substituted benzimidazoles and related compounds.
    Infantes L; Mó O; Yáñez M; Roux MV; Jiménez P; Dávalos JZ; Temprado M; Ribeiro da Silva MA; Ribeiro da Silva Md; Amaral LM; Cabildo P; Claramunt R; Elguero J
    J Phys Chem A; 2006 Feb; 110(7):2535-44. PubMed ID: 16480315
    [TBL] [Abstract][Full Text] [Related]  

  • 35. A multistep approach to structure-based drug design: studying ligand binding at the human neutrophil elastase.
    Steinbrecher T; Case DA; Labahn A
    J Med Chem; 2006 Mar; 49(6):1837-44. PubMed ID: 16539369
    [TBL] [Abstract][Full Text] [Related]  

  • 36. Lennard-Jones parameters for the combined QM/MM method using the B3LYP/6-31G*/AMBER potential.
    Freindorf M; Shao Y; Furlani TR; Kong J
    J Comput Chem; 2005 Sep; 26(12):1270-8. PubMed ID: 15965971
    [TBL] [Abstract][Full Text] [Related]  

  • 37. Theoretical thermodynamics for large molecules: walking the thin line between accuracy and computational cost.
    Schwabe T; Grimme S
    Acc Chem Res; 2008 Apr; 41(4):569-79. PubMed ID: 18324790
    [TBL] [Abstract][Full Text] [Related]  

  • 38. Structure modeling, ligand binding, and binding affinity calculation (LR-MM-PBSA) of human heparanase for inhibition and drug design.
    Zhou Z; Bates M; Madura JD
    Proteins; 2006 Nov; 65(3):580-92. PubMed ID: 16972282
    [TBL] [Abstract][Full Text] [Related]  

  • 39. Glycogen phosphorylase inhibitors: a free energy perturbation analysis of glucopyranose spirohydantoin analogues.
    Archontis G; Watson KA; Xie Q; Andreou G; Chrysina ED; Zographos SE; Oikonomakos NG; Karplus M
    Proteins; 2005 Dec; 61(4):984-98. PubMed ID: 16245298
    [TBL] [Abstract][Full Text] [Related]  

  • 40. A comparative study of semiempirical, ab initio, and DFT methods in evaluating metal-ligand bond strength, proton affinity, and interactions between first and second shell ligands in Zn-biomimetic complexes.
    Frison G; Ohanessian G
    J Comput Chem; 2008 Feb; 29(3):416-33. PubMed ID: 17631650
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 15.