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AndreaColetta library [22 articles]

最近 AndreaColetta さんのライブラリ .
  • Escaping free-energy minima.
    Proc Natl Acad Sci U S A, Vol. 99, No. 20. (1 October 2002), pp. 12562-12566.
    by A Laio, M Parrinello
    posted to metadynamics by AndreaColetta on 2008-04-29 14:58:33 as read along with 4 people apaydin baaden and_ped10 Diego_Prada
  • Metadynamics in Essential Coordinates: Free Energy Simulation of Conformational Changes
    J. Phys. Chem. B, Vol. 111, No. 12. (29 March 2007), pp. 3073-3076.
    by V Spiwok, P Lipovova, B Kralova
    posted to metadynamics by AndreaColetta on 2008-04-29 14:58:03 as read along with 1 person choonpeng
  • Assessing the Accuracy of Metadynamics
    J. Phys. Chem. B, Vol. 109, No. 14. (14 April 2005), pp. 6714-6721.
    by A Laio, A Rodriguez-Fortea, FL Gervasio, M Ceccarelli, M Parrinello
    posted to no-tag by AndreaColetta on 2008-02-21 15:24:46 as *****
  • Automatic atom type and bond type perception in molecular mechanical calculations.
    J Mol Graph Model (1 February 2006)
    by Junmei Wang, Wei Wang, Peter A A Kollman, David A A Case
    posted to ab-initio antechamber parametrization by AndreaColetta on 2008-02-09 09:28:47 as ** along with 4 people and 1 group dgruiz nigham xdeupi marcvanhouteghem LabCompMed
  • Molecular dynamics simulations of biomolecules: long-range electrostatic effects.
    Annu Rev Biophys Biomol Struct, Vol. 28 (1999), pp. 155-179.
    by C Sagui, TA Darden
    posted to dynamics molecular resp by AndreaColetta on 2008-02-09 09:26:34 as ** along with 5 people lillekatt ttjoseph dgront RamuAnandakrishnan r2s2
  • Development and testing of a general amber force field.
    J Comput Chem, Vol. 25, No. 9. (15 July 2004), pp. 1157-1174.
    by J Wang, RM Wolf, JW Caldwell, PA Kollman, DA Case
    posted to dynamics molecular parametrization resp by AndreaColetta on 2008-02-09 09:23:15 as ** along with 9 people and 1 group nigham lillekatt simone xdeupi gane5h kazemi megs easybakemuffin pavanghatty LabCompMed
  • Application of the multimolecule and multiconformational RESP methodology to biopolymers: Charge derivation for DNA, RNA, and proteins
    Journal of Computational Chemistry, Vol. 16, No. 11. (1995), pp. 1357-1377.
    by Piotr Cieplak, Wendy D Cornell, Christopher Bayly, Peter A Kollman
    posted to parametrization resp by AndreaColetta on 2008-02-09 09:20:09 as ** along with 2 people easybakemuffin RamuAnandakrishnan
  • Hybrid ab initio Kohn-Sham density functional theory/frozen-density orbital-free density functional theory simulation method suitable for biological systems.
    J Chem Phys, Vol. 128, No. 1. (7 January 2008)
    by M Hodak, W Lu, J Bernholc
    posted to ab-initio dynamics molecular by AndreaColetta on 2008-02-07 11:04:37 as **
  • Data-based parameter estimation of generalized multidimensional Langevin processes
    Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), Vol. 76, No. 1. (2007)
    by Illia Horenko, Carsten Hartmann, Christof Schütte, Frank Noe
    posted to dynamics langevin molecular by AndreaColetta on 2008-02-06 20:26:58 as ** along with 1 person toerst
  • Towards phase transferable potential functions: Methodology and application to nitrogen
    The Journal of Chemical Physics, Vol. 103, No. 6. (1995), pp. 2272-2285.
    by Peter C Jordan, Paul J van Maaren, Janez Mavri, David van der Spoel, Herman JC Berendsen
    posted to ab-initio dynamics molecular parametrization by AndreaColetta on 2008-02-05 16:35:01 as **
  • Molecular Dynamics Simulations of Water with Novel Shell-Model Potentials
    Journal of Physical Chemistry B, Vol. 105, No. 13. (2001), pp. 2618-2626.
    by PJ van Maaren, D van der Spoel
    posted to dynamics molecular parametrization by AndreaColetta on 2008-02-05 16:17:34 as **
  • Empirical force fields for biological macromolecules: Overview and issues
    Journal of Computational Chemistry, Vol. 25, No. 13. (1 July 2004), pp. 1584-1604.
    by Alexander D Mackerell
    posted to ab-initio dynamics molecular parametrization by AndreaColetta on 2008-02-05 15:53:21 as ** along with 5 people and 2 groups BragilMassoud marcius dgront loison mirzazadeh BioinfoCIPF SGU-CIPF
  • A new force field (ECEPP-05) for peptides, proteins, and organic molecules.
    J Phys Chem B, Vol. 110, No. 10. (16 March 2006), pp. 5025-5044.
    by YA Arnautova, A Jagielska, HA Scheraga
    posted to ab-initio dynamics molecular parametrization by AndreaColetta on 2008-02-05 14:24:06 as **
  • Force field parametrization through fitting on inflection points in isotherms.
    Phys Rev Lett, Vol. 93, No. 8. (20 August 2004)
    by D Dubbeldam, S Calero, TJ Vlugt, R Krishna, TL Maesen, E Beerdsen, B Smit
    posted to dynamics molecular parametrization by AndreaColetta on 2008-02-05 14:20:30 as **
  • Force-field parametrization of retro-inverso modified residues: Development of torsional and electrostatic parameters
    Journal of Computer-Aided Molecular Design, Vol. 20, No. 1. (January 2006), pp. 13-25.
    by Curco, David, Rodriguez-Ropero, Francisco, Aleman, Carlos
    posted to ab-initio parametrization by AndreaColetta on 2008-02-05 14:19:34 as **
  • Development of a multipoint model for sulfur in proteins: a new parametrization scheme to reproduce high-level ab initio interaction energies.
    J Comput Chem, Vol. 26, No. 3. (February 2005), pp. 283-293.
    by F Wennmohs, M Schindler
    posted to ab-initio by AndreaColetta on 2008-02-05 14:19:05 as **
  • Development and validation of empirical force field parameters for netropsin.
    J Chem Inf Model, Vol. 45, No. 6. (c 2005), pp. 1546-1552.
    by U Bren, M Hodoscek, J Koller
    posted to ab-initio dna parametrization by AndreaColetta on 2008-02-05 14:18:36 as *****
  • Molecular dynamics simulation of structure, thermodynamic, and dynamic properties of poly(dimethylsilamethylene), poly(dimethylsilatrimethylene) and their alternating copolymer.
    J Phys Chem B, Vol. 110, No. 32. (17 August 2006), pp. 16047-16058.
    by ZA Makrodimitri, VE Raptis, IG Economou
    posted to dynamics molecular parametrization by AndreaColetta on 2008-02-05 14:05:14 as **
  • Force field development for poly(dimethylsilylenemethylene) with the aid of ab initio calculations.
    J Phys Chem B, Vol. 110, No. 30. (3 August 2006), pp. 14929-14938.
    by VE Raptis, VS Melissas
    posted to ab-initio parametrization by AndreaColetta on 2008-02-05 14:04:36 as **
  • Ab initio calculations of intramolecular parameters for a class of arylamide polymers.
    J Comput Chem, Vol. 27, No. 6. (30 April 2006), pp. 693-700.
    by S Vemparala, I Ivanov, V Pophristic, K Spiegel, ML Klein
    posted to ab-initio parametrization by AndreaColetta on 2008-02-05 14:02:33 as **
  • [Interaction of topotecan--a DNA topoisomerase inhibitor--with dual-stranded polydeoxyribonucleotides. I. Dimerization of topotecan in solution]
    Mol Biol (Mosk), Vol. 35, No. 3. (n 2001), pp. 432-441.
    by SA Strel'tsov, SL Grokhovskiĭ, IA Kudelina, VA Oleĭnikov, AL Zhuze
    posted to dimerization dna topotecan by AndreaColetta on 2008-02-04 12:44:02 as ** along with 1 person A_Coletta_Thesis
  • New hints on the Ph-driven tautomeric equilibria of the topotecan anticancer drug in aqueous solutions from an integrated spectroscopic and quantum-mechanical approach.
    J Am Chem Soc, Vol. 127, No. 44. (9 November 2005), pp. 15429-15436.
    by N Sanna, G Chillemi, A Grandi, S Castelli, A Desideri, V Barone
    posted to antitumoral camptothecin drugs topotecan by AndreaColetta on 2008-02-04 12:31:35 as ***** along with 1 person A_Coletta_Thesis
    • 注: このページを引用する時は次のURLでどうぞ: http://www.citeulike.org/user/AndreaColetta

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