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Group: McCammon - with tag free_energy [11 articles]

Neue Artikel von Mitliedern der Gruppe McCammon Gruppe with tag free_energy
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  • Calculation of protein-ligand binding affinities.
    Annu Rev Biophys Biomol Struct, Vol. 36 (2007), pp. 21-42.
    by MK Gilson, HX Zhou
    posted to protein-ligand md_simulation free_energy drug-discovery by jmccammon to the group McCammon on 2008-11-15 01:18:56 as ** along with 11 people and 2 groups arlam oteri bmduggan dimka neils hmk ashaytan ras cchang boris_aguilar qaiser_fatmi Structural Biology Group TorVergata group
  • Calculation of absolute protein-ligand binding free energy using distributed replica sampling
    The Journal of Chemical Physics, Vol. 129, No. 15. (2008)
    by Tomas Rodinger, Lynne P Howell, Régis Pomès
    posted to protein-ligand md_simulation free_energy by jmccammon to the group McCammon on 2008-10-23 20:39:58 as ** along with 2 people ibuch yzlab
  • On the simulated scaling based free energy simulations: Adaptive optimization of the scaling parameter intervals
    Journal of Chemical Physics (2008)
    by W Yang, L Zheng
    posted to md_simulation free_energy by jmccammon to the group McCammon on 2008-10-23 20:17:09 as **
  • Statistically optimal analysis of samples from multiple equilibrium states
    Journal of Chemical Physics (2008)
    by MR Shirts, JD Chodera
    posted to md_simulation free_energy by jmccammon to the group McCammon on 2008-10-23 20:14:17 as **
  • Intrinsic Free Energy of the Conformational Transition of the KcsA Signature Peptide from Conducting to Nonconducting State
    J. Chem. Theory Comput., Vol. 4 (13 August 2008), pp. 1541-1554.
    by Ilja V Khavrutskii, Mikolai Fajer, JA Mccammon
    posted to md_simulation ion_channel free_energy by jmccammon to the group McCammon on 2008-09-28 00:04:07 as read along with 1 person dmobley
  • Coupling Accelerated Molecular Dynamics Methods with Thermodynamic Integration Simulations
    J. Chem. Theory Comput., Vol. 4 (13 August 2008), 1516-1525.
    by CAF de Oliveira, D Hamelberg, JA Mccammon
    posted to md_simulation free_energy accelerated_md by jmccammon to the group McCammon on 2008-09-27 23:51:04 as read along with 2 people dmobley cesar
  • Synergistic approach to improve "alchemical" free energy calculation in rugged energy surface.
    The Journal of chemical physics, Vol. 126, No. 14. (14 April 2007)
    by D Min, H Li, G Li, R Bitetti-Putzer, W Yang
    posted to discussion_free_energy free_energy by barry to the group McCammon on 2008-08-20 22:16:00 as ** along with 1 group structural_bioinformatics
  • Computation of binding free energy with molecular dynamics and grand canonical Monte Carlo simulations
    Journal of Chemical Physics (2008)
    by Y Deng, B Roux
    posted to binding free_energy md_simulation by jmccammon to the group McCammon on 2008-08-08 21:27:43 as read
  • Calculation of protein-ligand binding free energy by using a polarizable potential
    Proceedings of the National Academy of Sciences, Vol. 105, No. 17. (29 April 2008), pp. 6290-6295.
    by Dian Jiao, Pavel A Golubkov, Thomas A Darden, Pengyu Ren
    posted to binding free_energy md_simulation protein-ligand by barry to the group McCammon on 2008-07-08 01:12:03 as ** along with 3 people and 2 groups jmccammon biehl sobolevnrm baker-group structural_bioinformatics
  • From the Cover: A dry ligand-binding cavity in a solvated protein
    Proceedings of the National Academy of Sciences, Vol. 105, No. 17. (29 April 2008), pp. 6296-6301.
    by Johan Qvist, Monika Davidovic, Donald Hamelberg, Bertil Halle
    posted to free_energy md_simulation protein-ligand solvation by barry to the group McCammon on 2008-07-08 01:11:30 as ** along with 2 people and 2 groups jmccammon sobolevnrm structural_bioinformatics baker-group
  • Pathway and Endpoint Free Energy Calculations for Cyclic Nucleotide Binding to HCN Channels
    Biophys. J., Vol. 94, No. 12. (15 June 2008), pp. L90-92.
    by Lei Zhou, Steven A Siegelbaum
    posted to binding electrostatics free_energy md_simulation protein-ligand by barry to the group McCammon on 2008-07-08 00:49:17 as ** along with 1 person jmccammon
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