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dmobley relative [21 articles]

最近 dmobley さんのライブラリに追加された論文の中から タグ relative. You can also see everyone's relative.
  • Optimization of Azoles as Anti-Human Immunodeficiency Virus Agents Guided by Free-Energy Calculations
    J. Am. Chem. Soc. (28 June 2008)
    by Jacob G Zeevaart, Ligong Wang, Vinay V Thakur, Cheryl S Leung, Julian Tirado-Rives, Christopher M Bailey, Robert A Domaoal, Karen S Anderson, William L Jorgensen
    posted to application free_energy relative by dmobley on 2008-07-08 17:07:03 as **
  • Calculation of the relative change in binding free energy of a protein-inhibitor complex.
    Science, Vol. 235, No. 4788. (30 January 1987), pp. 574-576.
    by PA Bash, UC Singh, FK Brown, R Langridge, PA Kollman
    posted to alchemical binding relative by dmobley on 2008-02-28 21:14:05 as ** along with 1 person apostola
  • Antiviral drug design: computational analyses of the effects of the L100I mutation for HIV-RT on the binding of NNRTIs
    Bioorganic & Medicinal Chemistry Letters, Vol. 11, No. 21. (5 November 2001), pp. 2799-2802.
    by De-Ping Wang, Robert C Rizzo, Julian Tirado-Rives, William L Jorgensen
    posted to alchemical free_energy relative by dmobley on 2008-02-26 19:41:59 as **
  • Discovery of a Potent, Selective, and Efficacious Class of Reversible <img src="http://pubs.acs.org/images/gifchars/alpha.gif" border="0">-Ketoheterocycle Inhibitors of Fatty Acid Amide Hydrolase Effective as Analgesics
    J. Med. Chem., Vol. 48, No. 6. (24 March 2005), pp. 1849-1856.
    by DL Boger, H Miyauchi, W Du, C Hardouin, RA Fecik, H Cheng, I Hwang, MP Hedrick, D Leung, O Acevedo, CRW Guimaraes, WL Jorgensen, BF Cravatt
    posted to binding free_energy relative by dmobley on 2008-02-26 19:29:55 as **
  • Elucidation of Fatty Acid Amide Hydrolase Inhibition by Potent &#x03B1;-Ketoheterocycle Derivatives from Monte Carlo Simulations
    J. Am. Chem. Soc., Vol. 127, No. 49. (14 December 2005), pp. 17377-17384.
    by CRW Guimaraes, DL Boger, WL Jorgensen
    posted to binding free_energy relative by dmobley on 2008-02-26 19:27:06 as **
  • Assault on Resistance: The Use of Computational Chemistry in the Development of Anti-HIV Drugs
    Current Pharmaceutical Design, Vol. 12, No. 15. (May 2006), pp. 1843-1856.
    by Marilyn B Smith, Smith, William L Jorgensen
    posted to free_energy relative resistance review by dmobley on 2008-02-26 19:13:50 as **
  • Energetic effects for observed and unobserved HIV-1 reverse transcriptase mutations of residues L100, V106, and Y181 in the presence of nevirapine and efavirenz
    Bioorganic & Medicinal Chemistry Letters, Vol. 18, No. 3. (1 February 2008), pp. 969-972.
    by Kroeger, Lenea H Rader, Amanda M Franklin, Emily V Taylor, Katie D Smith, Smith, Julian Tirado-Rives, William L Jorgensen
    posted to free_energy hiv-rt relative by dmobley on 2008-02-26 19:04:35 as **
  • Simulations of the Estrogen Receptor Ligand-Binding Domain: Affinity of Natural Ligands and Xenoestrogens
    J. Med. Chem., Vol. 43, No. 24. (30 November 2000), pp. 4594-4605.
    by BC Oostenbrink, JW Pitera, MMH van Lipzig, JHN Meerman, WF van Gunsteren
    posted to binding free_energy relative by dmobley on 2008-02-26 18:42:26 as **
  • Metabolic regio- and stereoselectivity of cytochrome P450 2D6 towards 3,4-methylenedioxy-N-alkylamphetamines: in silico predictions and experimental validation.
    J Med Chem, Vol. 48, No. 19. (22 September 2005), pp. 6117-6127.
    by PH Keizers, C de Graaf, FJ de Kanter, C Oostenbrink, KA Feenstra, JN Commandeur, NP Vermeulen
    posted to alchemical binding free_energy relative by dmobley on 2008-02-26 17:56:54 as ** along with 1 person feenstra
  • Molecular Modeling-Guided Site-Directed Mutagenesis of Cytochrome P450 2D6
    Current Drug Metabolism, Vol. 8, No. 1. (January 2007), pp. 59-77.
    by De Graaf, Chris, Oostenbrink, Chris, J Keizers, H Peter, A van Vugt-Lussenburg, M Barbara, B van Waterschoot, A Robert, Tschirret-Guth, A Richard, M Commandeur, N Jan, E Vermeulen, P Nico
    posted to alchemical free_energy relative by dmobley on 2008-02-26 00:35:32 as **
  • Identification of Critical Residues in Novel Drug Metabolizing Mutants of Cytochrome P450 BM3 Using Random Mutagenesis
    J. Med. Chem., Vol. 50, No. 3. (8 February 2007), pp. 455-461.
    by BMA Vanvugt-Lussenburg, E Stjernschantz, J Lastdrager, C Oostenbrink, PE Vermeulen, JNM Commandeur
    posted to binding free_energy relative by dmobley on 2008-02-25 22:28:04 as **
  • Structural rationalization of novel drug metabolizing mutants of cytochrome P450 BM3
    Proteins: Structure, Function, and Bioinformatics, Vol. 71, No. 1. (2008), pp. 336-352.
    by Eva Stjernschantz, Barbara MA van Vugt-Lussenburg, Alois Bonifacio, Stephanie BA de Beer, Gert van der Zwan, Cees Gooijer, Jan NM Commandeur, Nico PE Vermeulen, Chris Oostenbrink
    posted to binding free_energy relative by dmobley on 2008-02-25 22:25:00 as ***
  • Conformational and Enantioselectivity in Host-Guest Chemistry: The Selective Binding of Cis Amides Examined by Free Energy Calculations
    J. Phys. Chem. B, Vol. 108, No. 45. (11 November 2004), pp. 17571-17582.
    by RH Henchman, JD Kilburn, DL Turner, JW Essex
    posted to binding free_energy relative by dmobley on 2008-02-25 18:27:29 as **
  • Bornyl (3,4,5-trihydroxy)-cinnamate - An optimized human neutrophil elastase inhibitor designed by free energy calculations
    Bioorganic & Medicinal Chemistry, Vol. In Press, Corrected Proof
    by Thomas Steinbrecher, Andrea Hrenn, Korinna L Dormann, Irmgard Merfort, Andreas Labahn
    posted to alchemical free_energy relative by dmobley on 2008-02-23 23:48:12 as ***
  • Calculation of the Redox Potential of the Protein Azurin and Some Mutants
    ChemBioChem, Vol. 6, No. 4. (2005), pp. 738-746.
    by Marieke van den Bosch, Marcel Swart, Jaap G Snijders?, Herman JC Berendsen, Alan E Mark, Chris Oostenbrink, Wilfred F van Gunsteren, Gerard W Canters
    posted to alchemiccal free_energy relative by dmobley on 2008-02-23 01:10:21 as read
  • Free Energy Simulations Come of Age: Protein-Ligand Recognition
    Acc. Chem. Res., Vol. 35, No. 6. (18 June 2002), pp. 430-437.
    by T Simonson, G Archontis, M Karplus
    posted to alchemical free_energy relative by dmobley on 2008-02-22 22:18:59 as **
  • Computation of Free Energy
    Helvetica Chimica Acta, Vol. 85, No. 10. (2002), pp. 3113-3129.
    by Wilfred f, Xavier Daura, Alan e
    posted to free_energy relative review by dmobley on 2008-02-22 19:03:07 as ***
  • Validation of a Model for the Complex of HIV-1 Reverse Transcriptase with Sustiva through Computation of Resistance Profiles
    Journal of the American Chemical Society, Vol. 122, No. 51. (2000), pp. 12898-12900.
    by RC Rizzo, DP Wang, Tirado J Rives, WL Jorgensen
    posted to alchemical free_energy relative by dmobley on 2008-01-26 02:27:13 as ***
  • The missing link between thermodynamics and structure in F1-ATPase
    Proceedings of the National Academy of Sciences, Vol. 100, No. 3. (4 February 2003), pp. 874-879.
    by W Yang, YQ Gao, Q Cui, J Ma, M Karplus
    posted to alchemical relative by dmobley on 2008-01-26 01:46:23 as *****
  • Glycogen phosphorylase inhibitors: A free energy perturbation analysis of glucopyranose spirohydantoin analogues
    Proteins: Structure, Function, and Bioinformatics, Vol. 61, No. 4. (2005), pp. 984-998.
    by G Archontis, KA Watson, Q Xie, G Andreou, ED Chrysina, SE Zographos, NG Oikonomakos, M Karplus
    posted to free_energy relative by dmobley on 2007-10-19 01:48:06 as read
  • Computer-aided design of non-nucleoside inhibitors of HIV-1 reverse transcriptase
    Bioorg. Med. Chem. Lett., Vol. 16 (2006), pp. 663-667.
    by William L Jorgensen, Juliana R Caro, Julian T Rives, Aravind Basavapathruni, Karen S Anderson, Andrew D Hamilton
    posted to alchemical binding energy free relative bibtex-import by dmobley on 2007-10-18 23:49:36 as read
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