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著者: Scheraga [43 articles]

Recent papers posted to CiteULike by the author Scheraga.
  • The role of hydrophobic interactions in initiation and propagation of protein folding.
    Proc Natl Acad Sci U S A (17 August 2006)
    by H Jane J Dyson, Peter E E Wright, Harold A A Scheraga
    posted to protein-folding hydrophobic by mapplab on 2008-07-21 16:58:27 as ** along with 1 person choonpeng
  • Protein-folding dynamics: overview of molecular simulation techniques.
    Annu Rev Phys Chem, Vol. 58 (2007), pp. 57-83.
    by HA Scheraga, M Khalili, A Liwo
    posted to no-tag by adilson_mohr on 2008-06-23 16:36:05 as ** along with 2 people dgront choonpeng
  • Monte Carlo-minimization approach to the multiple-minima problem in protein folding.
    Proc. Natl. Acad. Sci., Vol. 84, No. 19. (October 1987), pp. 6611-6615.
    by Z Li, HA Scheraga
    posted to optimization by newton1234 on 2008-06-18 09:38:03 as ** along with 1 person dgront
  • Energy-based de novo protein folding by conformational space annealing and an off-lattice united-residue force field: Application to the 10-55 fragment of staphylococcal protein A and to apo calbindin D9K
    Proc. Natl. Acad. Sci., Vol. 96, No. 5. (2 March 1999), pp. 2025-2030.
    by Jooyoung Lee, Adam Liwo, Harold A Scheraga
    posted to optimization csa by newton1234 on 2008-06-17 21:39:17 as **
  • Conformational analysis of the 20-residue membrane-bound portion of melittin by conformational space annealing.
    Biopolymers, Vol. 46, No. 2. (August 1998), pp. 103-116.
    by J Lee, HA Scheraga, S Rackovsky
    posted to optimization csa by newton1234 on 2008-06-17 21:37:56 as ** along with 1 person psi
  • New optimization method for conformational energy calculations on polypeptides: Conformational space annealing
    J. Comput. Chem., Vol. 18, No. 9. (1997), pp. 1222-1232.
    by Jooyoung Lee, Harold A Scheraga, S Rackovsky
    posted to optimization csa by newton1234 on 2008-06-17 21:35:24 as ** along with 1 person dgront
  • Ab initio simulations of protein-folding pathways by molecular dynamics with the united-residue model of polypeptide chains
    PNAS, Vol. 102, No. 7. (15 February 2005), pp. 2362-2367.
    by Adam Liwo, Mey Khalili, Harold A Scheraga
    posted to molecular-dynamics folding computation by rph on 2008-06-17 21:30:46 as ** along with 1 person dgront
  • Definition of amide protection factors for early kinetic intermediates in protein folding
    Proceedings of the National Academy of Sciences, Vol. 95, No. 8. (14 April 1998), pp. 4299-4302.
    by Walid A Houry, Michael J Sauder, Heinrich Roder, Harold A Scheraga
    posted to unfolded nmr folding exchange by rph on 2008-06-13 03:11:17 as read
  • Use of decoys to optimize an all-atom force field including hydration
    Biophys. J. (23 May 2008), biophysj.108.133587.
    by Yelena A Arnautova, Harold A Scheraga
    posted to simulation protein force field atom all by paulschlesinger on 2008-05-25 01:51:32 as **
  • Protein structure prediction by global optimization of a potential energy function
    Proceedings of the National Academy of Sciences, Vol. 96, No. 10. (11 May 1999), pp. 5482-5485.
    by Adam Liwo, Jooyoung Lee, Daniel R Ripoll, Jaroslaw Pillardy, Harold A Scheraga
    posted to computational_protein_design by msuarezdiez on 2008-04-24 17:38:09 as ***
  • An Efficient Method for Calculating Atomic Charges of Peptides and Proteins from Electronic Populations
    J. Phys. Chem. B (10 April 2008)
    by YK Kang, HA Scheraga
    posted to b3lyp charge force_field by middledomain on 2008-04-10 14:09:15 as **
  • Influence of water on protein structure. An analysis of the preferences of amino acid residues for the inside or outside and for specific conformations in a protein molecule.
    Macromolecules, Vol. 11, No. 1. (b 1978), pp. 9-15.
    by DH Wertz, HA Scheraga
    posted to comp phd2 by ashaytan on 2008-04-01 13:13:29 as **
  • Computational techniques for efficient conformational sampling of proteins
    Current Opinion in Structural Biology, Vol. In Press, Corrected Proof
    by Adam Liwo, Cezary Czaplewski, Stanislaw Oldziej, Harold A Scheraga
    posted to conformational sampling by j3xucite on 2008-02-15 20:35:58 as **
  • 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 **
  • A Hierarchical Multiscale Approach to Protein Structure Prediction: Production of Low-Resolution Packing Arrangements of Helices and Refinement of the Best Models with a United-Residue Force Field
    Multiscale Modeling & Simulation, Vol. 5, No. 4. (2006), pp. 1175-1195.
    by M Chinchio, C Czaplewski, O\l S Dziej, HA Scheraga
    posted to modeling multiscale protein by bigbossman on 2008-02-01 23:54:59 as read
  • Statistical mechanical treatment of protein conformation. I. Conformational properties of amino acids in proteins.
    Macromolecules, Vol. 9, No. 1. (b 1976), pp. 142-159.
    by S Tanaka, HA Scheraga
    posted to boltzmann inverse by apostola on 2008-01-21 11:39:02 as **
  • Structure of water and hydrophobic bonding in proteins. IV. The thermodynamic properties of liquid deuterium oxide
    The Journal of Chemical Physics, Vol. 41, No. 3. (1964), pp. 680-689.
    by G Ne?methy, HA Scheraga
    posted to d20 by softsimu on 2008-01-14 13:31:17 as **
  • Exact calculation of the volume and surface area of fused hard-sphere molecules with unequal atomic radii
    Molecular Physics, Vol. 62, No. 5. (1987), pp. 1247-1265.
    by KD Gibson, HA Scheraga
    posted to volume_computation by kdesmond on 2008-01-01 20:09:51 as **
  • Statistical analysis of the physical properties of the 20 naturally occurring amino acids
    Journal of Protein Chemistry, Vol. 4, No. 1. (1 February 1985), pp. 23-55.
    by Akinori Kidera, Yasuo Konishi, Masahito Oka, Tatsuo Ooi, Harold A Scheraga
    posted to sequence protein amino-acid statistics by neils on 2007-12-11 06:54:52 as **
  • Separation of time scale and coupling in the motion governed by the coarse-grained and fine degrees of freedom in a polypeptide backbone
    The Journal of Chemical Physics, Vol. 127, No. 15. (2007)
    by Rajesh K Murarka, Adam Liwo, Harold A Scheraga
    posted to multiscale quasiharmonic-models_elastic-network_gnm_nma_pca_etc by sobolevnrm to the group baker-group on 2007-11-02 11:12:28 as read
  • Accessible Surface Areas as a Measure of the Thermodynamic Parameters of Hydration of Peptides
    Proceedings of the National Academy of Sciences, Vol. 84, No. 10. (15 May 1987), pp. 3086-3090.
    by Tatsuo Ooi, Motohisa Oobatake, George Nemethy, Harold A Scheraga
    posted to biology physics theory by qwermish on 2007-09-27 07:00:02 as *
  • Insufficiently dehydrated hydrogen bonds as determinants of protein interactions.
    Proc Natl Acad Sci U S A, Vol. 100, No. 1. (7 January 2003), pp. 113-118.
    by A Fernández, HA Scheraga
    posted to dehydron hbond protein_packing protein_protein protein_structure by barry on 2007-09-13 18:45:36 as **** along with 1 person and 2 groups BragilMassoud structural_bioinformatics Bioinformatics
  • Influence of temperature, friction, and random forces on folding of the B-domain of staphylococcal protein A: All-atom molecular dynamics in implicit solvent
    Journal of Computational Chemistry, Vol. 28, No. 6. (2007), pp. 1068-1082.
    by Anna Jagielska, Harold A Scheraga
    posted to protein-folding solvent-effects by choonpeng on 2007-08-31 08:59:20 as *** along with 1 person jwagoner
  • Potential of Mean Force of Hydrophobic Association: Dependence on Solute Size
    J. Phys. Chem. B (22 August 2007)
    by E Sobolewski, M Makowski, C Czaplewski, A Liwo, S Oldziej, HA Scheraga
    posted to molecular_dynamics solvation by sobolevnrm on 2007-08-23 13:10:23 as read along with 1 person and 1 group paulschlesinger baker-group
  • Medium- and long-range interaction parameters between amino acids for predicting three-dimensional structures of proteins.
    Macromolecules, Vol. 9, No. 6. (c 1976), pp. 945-950.
    by S Tanaka, HA Scheraga
    posted to force_field interaction_hierarchy intro knowledge_based_potentials protein_folding protein_structure by mcbla on 2007-07-08 10:12:15 as ** along with 4 people and 2 groups ana thaliana dgront aengisch structural_bioinformatics Bioinformatics
  • Global optimization of clusters, crystals, and biomolecules.
    Science, Vol. 285, No. 5432. (27 August 1999), pp. 1368-1372.
    by DJ Wales, HA Scheraga
    posted to minimization by dgront on 2007-07-05 16:31:34 as read along with 1 person and 2 groups ana structural_bioinformatics Bioinformatics
  • Recent developments in the theory of protein folding: searching for the global energy minimum.
    Biophys Chem, Vol. 59, No. 3. (16 April 1996), pp. 329-339.
    by HA Scheraga
    posted to minimization monte_carlo review simulation_methods by dgront on 2007-07-05 14:26:29 as read
  • Circadian Modulation of Temporal Properties of the Rod Pathway in Larval Xenopus
    J Neurophysiol, Vol. 92, No. 5. (1 November 2004), pp. 2672-2684.
    by Eduardo Solessio, David Scheraga, Gustav A Engbretson, Barry E Knox, Robert B Barlow
    posted to eye_development frog h by lisa1 on 2007-05-31 17:53:14 as **
  • Simple Physics-Based Analytical Formulas for the Potentials of Mean Force for the Interaction of Amino Acid Side Chains in Water. 3. Calculation and Parameterization of the Potentials of Mean Force of Pairs of Identical Hydrophobic Side Chains
    J. Phys. Chem. B, Vol. 111, No. 11. (22 March 2007), pp. 2925-2931.
    by M Makowski, E Sobolewski, C Czaplewski, A Liwo, S Oldziej, JH No, HA Scheraga
    posted to implicit by jwagoner on 2007-04-19 07:37:26 as **
  • Simple Physics-Based Analytical Formulas for the Potentials of Mean Force for the Interaction of Amino Acid Side Chains in Water. 1. Approximate Expression for the Free Energy of Hydrophobic Association Based on a Gaussian-Overlap Model
    J. Phys. Chem. B, Vol. 111, No. 11. (22 March 2007), pp. 2910-2916.
    by M Makowski, A Liwo, HA Scheraga
    posted to implicit by jwagoner on 2007-04-19 07:36:57 as **
  • Polyproline II conformation is one of many local conformational states and is not an overall conformation of unfolded peptides and proteins
    PNAS, Vol. 103, No. 6. (7 February 2006), pp. 1744-1749.
    by Joanna Makowska, Sylwia Rodziewicz-Motowidlo, Katarzyna Baginska, Jorge A Vila, Adam Liwo, Lech Chmurzynski, Harold A Scheraga
    posted to no-tag by allmensch on 2006-12-22 12:16:51 as ** along with 2 people shuns sotaro
  • Statistical thermodynamics of protein folding: Comparison of a mean-field theory with Monte Carlo simulations
    The Journal of Chemical Physics, Vol. 102, No. 3. (1995), pp. 1334-1348.
    by Ming H Hao, Harold A Scheraga
    posted to entropy_sampling force_field mean-field monte_carlo multicanonical_ensemble protein_folding protein_thermodynamics reduced_models review strutcture_prediction by rabio on 2006-12-11 14:36:54 as read
  • Status of empirical methods for the prediction of protein backbone topography.
    Biochemistry, Vol. 15, No. 23. (16 November 1976), pp. 5138-5153.
    by FR Maxfield, HA Scheraga
    posted to no-tag by leelarcombe on 2006-11-03 15:59:20 as read
  • Energetics of the structure of the four-alpha-helix bundle in proteins.
    Proc Natl Acad Sci U S A, Vol. 85, No. 12. (June 1988), pp. 4295-4299.
    by KC Chou, GM Maggiora, G Némethy, HA Scheraga
    posted to helices by baaden on 2006-10-06 17:29:07 as **
  • Designing potential energy functions for protein folding.
    Curr Opin Struct Biol, Vol. 9, No. 2. (April 1999), pp. 184-188.
    by MH Hao, HA Scheraga
    posted to energy by nigham on 2006-08-07 08:36:50 as ***
  • Cumulant-based expressions for the multibody terms for the correlation between local and electrostatic interactions in the united-residue force field
    The Journal of Chemical Physics, Vol. 115, No. 5. (2001), pp. 2323-2347.
    by Adam Liwo, Cezary Czaplewski, Jaroslaw Pillardy, Harold A Scheraga
    posted to force_field unres by dgront on 2006-06-29 16:54:27 as **
  • A united-residue force field for off-lattice protein-structure simulations. I. Functional forms and parameters of long-range side-chain interaction potentials from protein crystal data
    Journal of Computational Chemistry, Vol. 18, No. 7. (1997), pp. 849-873.
    by A Liwo, S Ołdziej, MR Pincus, RJ Wawak, S Rackovsky, HA Scheraga
    posted to unres by dgront on 2006-06-29 14:25:27 as read
  • Recent improvements in prediction of protein structure by global optimization of a potential energy function
    PNAS, Vol. 98, No. 5. (27 February 2001), pp. 2329-2333.
    by Jaroslaw Pillardy, Cezary Czaplewski, Adam Liwo, Jooyoung Lee, Daniel R Ripoll, Rajmund Kazmierkiewicz, Stanislaw Oldziej, William J Wedemeyer, Kenneth D Gibson, Yelena A Arnautova, Jeff Saunders, Yuan-Jie Ye, Harold A Scheraga
    posted to review strucure_prediction by vavi on 2006-06-25 13:44:43 as **
  • Conversion from a virtual-bond chain to a complete polypeptide backbone chain.
    Biopolymers, Vol. 23, No. 7. (July 1984), pp. 1207-1224.
    by EO Purisima, HA Scheraga
    posted to atom_reconstruction by dgront on 2006-06-23 15:30:09 as read
  • Energy-based reconstruction of a protein backbone from its Alpha-carbon trace by a Monte-Carlo method
    Journal of Computational Chemistry, Vol. 23, No. 7. (2002), pp. 715-723.
    by Rajmund Kazmierkiewicz, Adam Liwo, Harold A Scheraga
    posted to atom_reconstruction by dgront on 2006-06-05 11:41:48 as read
  • Packing helices in proteins by global optimization of a potential energy function.
    Proc Natl Acad Sci U S A, Vol. 100, No. 4. (18 February 2003), pp. 1706-1710.
    by M Nanias, M Chinchio, J Pillardy, DR Ripoll, HA Scheraga
    posted to helix modelling protein structure by pansapiens on 2006-04-27 03:00:02 as ***
  • A computer modeling postulated mechanism for angiotensin II receptor activation.
    J Protein Chem, Vol. 14, No. 5. (July 1995), pp. 381-398.
    by MP Joseph, B Maigret, JC Bonnafous, J Marie, HA Scheraga
    posted to homology-modeling membraneproteins by thaliana on 2005-12-28 11:22:00 as **
  • Protein structure prediction with the UNRES force-field using Replica-Exchange Monte Carlo-with-Minimization; Comparison with MCM, CSA, and CFMC.
    J Comput Chem, Vol. 26, No. 14. (15 November 2005), pp. 1472-1486.
    by M Nanias, M Chinchio, S Ołdziej, C Czaplewski, HA Scheraga
    posted to globular_prediction by thaliana on 2005-12-19 17:09:56 as **
    • 注: このページを引用する時は次のURLでどうぞ: http://www.citeulike.org/author/Scheraga

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