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daevans conformational-analysis [15 articles]

Recent papers added to daevans library classified by the tag conformational-analysis. You can also see everyone's conformational-analysis.
  • Determination of Conformational Preferences of Dipeptides Using Vibrational Spectroscopy
    J. Phys. Chem. B (9 February 2008)
  • Binding effect and design of a competitive inhibitory peptide for HMG-CoA reductase through modeling of an active peptide backbone
    Bioorganic & Medicinal Chemistry, Vol. 16, No. 3. (1 February 2008), pp. 1309-1318.
    by Valeriy V Pak, Minseon Koo, Min J Kim, Lyubov Yun, Dae Y Kwon
    posted to conformational-analysis by daevans on 2008-02-11 21:33:23 as **
  • Small Molecule Conformational Preferences Derived from Crystal Structure Data. A Medicinal Chemistry Focused Analysis
    J. Chem. Inf. Model. (10 January 2008)
    by KA Brameld, B Kuhn, DC Reuter, M Stahl
    posted to conformational-analysis by daevans on 2008-01-14 17:50:47 as **
  • MTD-ADJ: A multiconformational minimal topologic difference for determining bioactive conformers using adjusted biological activities
    Journal of Computer-Aided Molecular Design, Vol. 12, No. 2. (1 March 1998), pp. 133-146.
    by Traian Sulea, Ludovic Kurunczi, Tudor I Oprea, Zeno Simon
    posted to 3dqsar conformational-analysis pharmacophore by daevans on 2007-11-22 08:54:44 as **
  • Do active site conformations of small ligands correspond to low free-energy solution structures?
    Journal of Computer-Aided Molecular Design, Vol. 12, No. 6. (1 November 1998), pp. 563-572.
    by Michal Vieth, Jonathan D Hirst, Charles L Brooks
    posted to nmr_study conformational-analysis nmr by daevans on 2007-10-23 13:28:38 as **
  • Torsion Angle Preference and Energetics of Small-Molecule Ligands Bound to Proteins
    J. Chem. Inf. Model. (19 September 2007)
    by MH Hao, O Haq, I Muegge
  • Conformational changes of small molecules binding to proteins
    Bioorganic & Medicinal Chemistry, Vol. 3, No. 4. (April 1995), pp. 411-428.
    by Marc C Nicklaus, Shaomeng Wang, John S Driscoll, George W Milne
  • Conformationally restricted homotryptamines 3. Indole tetrahydropyridines and cyclohexenylamines as selective serotonin reuptake inhibitors
    Bioorganic & Medicinal Chemistry Letters, Vol. 17, No. 11. (1 June 2007), pp. 3099-3104.
    by Jeffrey A Deskus, James R Epperson, Charles P Sloan, Joseph A Cipollina, Pierre Dextraze, Jingfang Qian-Cutrone, Qi Gao, Baoqing Ma, Brett R Beno, Gail K Mattson, Thaddeus F Molski, Rudolph G Krause, Matthew T Taber, Nicholas J Lodge, Ronald J Mattson
    posted to conformational-analysis qm by daevans on 2007-05-31 14:16:09 as **
  • Sulfonamide-related conformational effects and their importance in structure-based design
    Bioorganic & Medicinal Chemistry Letters, Vol. 17, No. 10. (15 May 2007), pp. 2931-2934.
    by Stefan Senger, Chuen Chan, Maire A Convery, Julia A Hubbard, Gita P Shah, Nigel S Watson, Robert J Young
    posted to conformational-analysis by daevans on 2007-05-31 14:12:01 as **
  • New and fast statistical-thermodynamic method for computation of protein-ligand binding entropy substantially improves docking accuracy
    Journal of Computational Chemistry, Vol. 26, No. 11. (2005), pp. 1089-1095.
  • Conformational Sampling of Bioactive Molecules: A Comparative Study
    J. Chem. Inf. Model. (6 April 2007)
    by DK Agrafiotis, AC Gibbs, F Zhu, S Izrailev, E Martin
    posted to conformational-analysis by daevans on 2007-04-12 20:55:44 as ** along with 2 people apaydin superpyrin
  • Reproducing the conformations of protein-bound ligands: A critical evaluation of several popular conformational searching tools
    Journal of Computer-Aided Molecular Design, Vol. V15, No. 12. (1 December 2001), pp. 1137-1152.
    by Jonas Bostrom
  • Conformational Analysis of Drug-Like Molecules Bound to Proteins: An Extensive Study of Ligand Reorganization upon Binding
    J. Med. Chem., Vol. 47, No. 10. (6 May 2004), pp. 2499-2510.
    by E Perola, PS Charifson
  • Determination of conformational equilibrium of peptides in solution by NMR spectroscopy and theoretical conformational analysis: Application to the calibration of mean-field solvation models
    Peptide Science, Vol. 60, No. 2. (2001), pp. 79-95.
    by Małgorzata Groth, Joanna Malicka, Sylwia R Motowidło, Cezary Czaplewski, Lidia Klaudel, Wiesław Wiczk, Adam Liwo
    posted to conformational-analysis nmr by daevans on 2006-11-07 17:55:44 as ***
  • Contribution of Conformer Focusing to the Uncertainty in Predicting Free Energies for Protein-Ligand Binding
    J. Med. Chem., Vol. 49, No. 20. (5 October 2006), pp. 5880-5884.
    posted to conformational-analysis nmr by daevans on 2006-09-29 13:46:46 as *** along with 2 people superpyrin dmobley
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