registrieren | anmelden | FAQ      [?] 
Recent | Unread | Search | Authors | Tags | Export

sobolevnrms pka [62 articles]

Neue Publikationen in sobolevnrms Bibliothek eingetragen unter dem Bezeichner: pka. You can also see everyone's pka.
  • Influence of nonlinear electrostatics on transfer energies between liquid phases: Charge burial is far less expensive than Born model
    Proceedings of the National Academy of Sciences, Vol. 105, No. 32. (2008)
    by Haipeng Gong, Glen Hocky, Karl F Freed
    posted to solvation pka electrostatics by sobolevnrm on 2008-08-18 12:41:33 as read
  • Prediction of interaction sites from apo 3D structures when the holo conformation is different
    Proteins: Structure, Function, and Bioinformatics, Vol. 72, No. 3. (2008), pp. 980-992.
    by Leonel F Murga, Mary J Ondrechen, Dagmar Ringe
    posted to structure pka electrostatics bioinformatics by sobolevnrm on 2008-08-11 15:19:27 as read
  • Calculation of Solvation Free Energies of Charged Solutes Using Mixed Cluster/Continuum Models
    Journal of Physical Chemistry B (in press)
    by Vyacheslav S Bryantsev, Mamadou S Diallo, William
    posted to solvation pka multiscale by sobolevnrm on 2008-08-03 16:29:40 as read
  • Large-scale modulation of thermodynamic protein folding barriers linked to electrostatics
    Proceedings of the National Academy of Sciences, Vol. 105, No. 25. (2008), pp. 8625-8630.
    by oyvind Halskau, Raul P Jimenez, Beatriz I Molero, Jarl Underhaug, Victor Muñoz, Aurora Martinez, Jose
    posted to proteinfolding pka electrostatics by sobolevnrm on 2008-08-02 17:53:53 as read
  • Developing Polarized Protein-Specific Charges for Protein Dynamics: MD Free Energy Calculation of pKa Shifts for Asp26/Asp20 in Thioredoxin
    Biophysical Journal, Vol. 95, No. 3. (2008), pp. 1080-1088.
    by Changge Ji, Ye Mei, John ZH Zhang
    posted to solvation pka electrostatics by sobolevnrm on 2008-08-02 17:53:53 as read
  • Potential of Mean Force and pKa Profile Calculation for a Lipid Membrane-Exposed Arginine Side Chain
    Journal of Physical Chemistry B (in press)
    by Libo Li, Igor Vorobyov, Toby W Allen
    posted to solvation pka electrostatics biomembranes by sobolevnrm on 2008-08-02 17:53:53 as read
  • pKa of Residue 66 in Staphylococal nuclease. I. Insights from QM/MM Simulations with Conventional Sampling
    Journal of Physical Chemistry B, Vol. 112, No. 28. (2008), pp. 8387-8397.
    by Nilanjan Ghosh, Qiang Cui
    posted to solvation pka molecularsimulation by sobolevnrm on 2008-08-02 17:53:52 as read
  • Very fast prediction and rationalization of p<I>K</I><SUB><FONT SIZE='-1'>a</FONT></SUB> values for protein-ligand complexes
    Proteins: Structure, Function, and Bioinformatics, Vol. 9999, No. 9999. (2008), NA.
    by Delphine C Bas, David M Rogers, Jan H Jensen
    posted to solvation software pka electrostatics bioinformatics by sobolevnrm on 2008-07-22 11:48:46 as read along with 1 group baker-group
  • Poisson-Boltzmann Theory for Membranes with Mobile Charged Lipids and the pH-Dependent Interaction of a DNA Molecule with a Membrane
    Biophys. J., Vol. 82, No. 1. (1 January 2002), pp. 76-92.
    by Christian Fleck, Roland R Netz, Hans H von Grunberg
    posted to solvation pka nucleic_acids electrostatics biomembranes by sobolevnrm on 2008-07-16 16:02:20 as read along with 1 person and 1 group softsimu baker-group
  • Membrane Organization and Ionization Behavior of the Minor but Crucial Lipid Ceramide-1-Phosphate
    Biophys. J., Vol. 94, No. 11. (1 June 2008), pp. 4320-4330.
    by Edgar E Kooijman, Jesus Sot, Montes, Alicia Alonso, Arne Gericke, Ben de Kruijff, Satyendra Kumar, Felix M Goni
    posted to pka biomembranes by sobolevnrm on 2008-07-08 12:07:18 as read along with 1 person and 1 group paulschlesinger baker-group
  • Calculation of the aqueous solvation free energy of the proton
    The Journal of Chemical Physics, Vol. 109, No. 12. (1998), pp. 4852-4863.
    by GJ Tawa, IA Topol, SK Burt, RA Caldwell, AA Rashin
    posted to solvation pka electrostatics by sobolevnrm on 2008-06-30 12:27:13 as read along with 1 group baker-group
  • Improved p<I>K</I><SUB><FONT SIZE='-1'>a</FONT></SUB> prediction: Combining empirical and semimicroscopic methods
    Journal of Computational Chemistry, Vol. 9999, No. 9999. (2008), NA.
    by Gernot Kieseritzky, EW Knapp
    posted to solvation pka electrostatics bioinformatics by sobolevnrm on 2008-06-27 18:08:01 as read along with 1 person and 1 group RamuAnandakrishnan baker-group
  • Benchmarking pKa Prediction Methods for Residues in Proteins
    J. Chem. Theory Comput., Vol. 4, No. 6. (10 June 2008), pp. 951-966.
    by Courtney L Stanton, Kendall N Houk
    posted to solvation pka electrostatics by sobolevnrm on 2008-06-27 11:54:41 as read along with 1 group baker-group
  • A buried lysine that titrates with a normal pKa : Role of conformational flexibility at the protein-water interface as a determinant of pKa values
    Protein Sci, Vol. 17, No. 5. (1 May 2008), pp. 833-845.
    by Michael J Harms, Jamie L Schlessman, Michael S Chimenti, Gloria R Sue, Ana Damjanovic, Garcia-Moreno
    posted to solvation pka electrostatics by sobolevnrm on 2008-06-05 11:59:31 as read along with 2 people and 2 groups RamuAnandakrishnan skoddet baker-group Nielsen group
  • Electrostatic Effects in a Network of Polar and Ionizable Groups in Staphylococcal Nuclease
    Journal of Molecular Biology, Vol. 379, No. 5. (20 June 2008), pp. 1045-1062.
    by Kelli L Baran, Michael S Chimenti, Jamie L Schlessman, Carolyn A Fitch, Katie J Herbst, Bertrand E Garcia-Moreno
    posted to solvation pka electrostatics by sobolevnrm on 2008-06-03 17:12:13 as read along with 1 group baker-group
  • Mapping Local Protein Electrostatics by EPR of pH-Sensitive Thiol-Specific Nitroxide
    Biochemistry, Vol. 47, No. 20. (20 May 2008), pp. 5626-5637.
    by Maxim A Voinov, Andres Ruuge, Vladimir A Reznikov, Igor A Grigor&#x2019;ev, Alex I Smirnov
    posted to solvation pka electrostatics by sobolevnrm on 2008-05-27 01:52:16 as read along with 1 person and 2 groups skoddet baker-group Nielsen group
  • Crystallographic study of hydration of an internal cavity in engineered proteins with buried polar or ionizable groups
    Biophys. J. (4 January 2008), biophysj.107.122473.
    by Jamie L Schlessman, Colby Abe, Apostolos Gittis, Daniel A Karp, Michael A Dolan, Bertrand Garcia-Moreno
    posted to solvation pka by sobolevnrm on 2008-05-05 11:14:27 as read along with 2 people and 1 group onufriev paulschlesinger baker-group
  • Acidic range titration of HEWL using a constant-pH molecular dynamics method
    Proteins (in press)
    by M Machuqueiro, AM Baptista
    posted to solvation pka molecular_dynamics by sobolevnrm on 2008-04-30 11:14:29 as read along with 1 group baker-group
  • Analysing the pH-dependent properties of proteins using pKa calculations
    Journal of Molecular Graphics and Modelling, Vol. 25, No. 5. (January 2007), pp. 691-699.
    by Jens E Nielsen
    posted to solvation software pka electrostatics by sobolevnrm on 2008-04-24 15:00:23 as read along with 1 group baker-group
  • Recent advances in implicit solvent-based methods for biomolecular simulations
    Current Opinion in Structural Biology, Vol. In Press, Corrected Proof
    by Jianhan Chen, Brooks, Jana Khandogin
    posted to electrostatics nonpolar pka solvation by sobolevnrm on 2008-04-15 11:47:07 as read along with 2 people and 1 group onufriev choonpeng baker-group
  • Accurate prediction of protonation state as a prerequisite for reliable MM-PB(GB)SA binding free energy calculations of HIV-1 protease inhibitors
    Journal of Computational Chemistry, Vol. 29, No. 5. (2008), pp. 673-685.
    by Kitiyaporn Wittayanarakul, Supot Hannongbua, Michael Feig
    posted to electrostatics pka protein-ligand_interactions solvation by sobolevnrm on 2008-04-03 11:57:01 as read along with 3 people and 1 group boris_aguilar dmobley sunhwan baker-group
  • Deprotonation by Dehydration: The Origin of Ammonium Sensing in the AmtB Channel
    PLoS Computational Biology, Vol. 3, No. 2. (2007), e22.
    by DL Bostick, Brooks
    posted to biomembranes ion_channels pka solvation by sobolevnrm on 2008-04-01 12:19:18 as read along with 1 group baker-group
  • On the equivalence point for ammonium (de)protonation during its transport through the AmtB channel.
    Biophys J, Vol. 92, No. 12. (15 June 2007)
    by DL Bostick, CL Brooks
    posted to biomembranes ion_channels pka by sobolevnrm on 2008-04-01 12:16:21 as read along with 1 person and 1 group paulschlesinger baker-group
  • Proton Binding to Proteins: p<i>K</i><sub>a</sub> Calculations with Explicit and Implicit Solvent Models
    J. Am. Chem. Soc., Vol. 126, No. 13. (7 April 2004), pp. 4167-4180.
    by T Simonson, J Carlsson, DA Case
    posted to electrostatics molecular_dynamics pka solvation by sobolevnrm on 2008-03-28 10:50:31 as read along with 2 people and 1 group RamuAnandakrishnan dmobley baker-group
  • Electrostatic effects in unfolded staphylococcal nuclease
    Protein Sci, Vol. 17, No. 2. (1 February 2008), pp. 216-227.
    by Nicholas C Fitzkee, Garcia-Moreno
    posted to electrostatics pka protein_folding solvation by sobolevnrm on 2008-02-26 12:16:44 as read along with 1 group baker-group
  • Does Arginine remain protonated in the lipid membrane? Insights from microscopic pKa calculations
    Biophys. J. (16 January 2008), biophysj.107.122945.
    by Jejoong Yoo, Qiang Cui
    posted to biomembranes electrostatics pka solvation by sobolevnrm on 2008-02-25 12:11:49 as read along with 2 people and 1 group paulschlesinger sunhwan baker-group
  • Acidic range titration of HEWL using a constant-pH molecular dynamics method
    Proteins: Structure, Function, and Bioinformatics, Vol. 9999, No. 9999. (2008), NA.
    by Miguel Machuqueiro, António M Baptista
    posted to molecular_dynamics pka by sobolevnrm on 2008-02-25 12:09:47 as read along with 2 people and 1 group skoddet sunhwan baker-group
  • Is Arginine Charged in a Membrane?
    Biophys. J., Vol. 94, No. 2. (15 January 2008), pp. L11-13.
    by Libo Li, Igor Vorobyov, Alexander D Mackerell, Toby W Allen
    posted to biomembranes electrostatics pka solvation by sobolevnrm on 2008-01-31 12:54:26 as read along with 1 group baker-group
  • Residue-Specific pKa Determination of Lysine and Arginine Side Chains by Indirect 15N and 13C NMR Spectroscopy: Application to apo Calmodulin
    J. Am. Chem. Soc., Vol. 129, No. 51. (26 December 2007), pp. 15805-15813.
    by I Andre, S Linse, FAA Mulder
    posted to nmr pka by sobolevnrm on 2008-01-31 12:52:27 as read along with 1 group baker-group
  • UNIT 8.11 Structure-Based pKa Calculations Using Continuum Electrostatics Methods
    Current Protocols in Bioinformatics (2006)
    by CA Fitch, García-Moreno
    posted to electrostatics pka solvation by sobolevnrm on 2008-01-28 14:41:56 as read along with 1 group baker-group
  • Probing electric fields in proteins in solution by NMR spectroscopy
    Proteins: Structure, Function, and Bioinformatics, Vol. 9999, No. 9999. (2008), NA.
    by Mathias AS Hass, Malene R Jensen, Jens J Led
    posted to electrostatics nmr pka solvation by sobolevnrm on 2008-01-27 14:41:30 as read along with 1 group baker-group
  • Optimizing pKa computation in proteins with pH adapted conformations
    Proteins: Structure, Function, and Bioinformatics, Vol. 9999, No. 9999. (2007), NA.
    by Gernot Kieseritzky, Ernst-Walter Knapp
    posted to electrostatics pka solvation by sobolevnrm on 2008-01-07 13:00:01 as read along with 3 people and 1 group sim82 RamuAnandakrishnan boris_aguilar baker-group
  • Protein-protein binding is often associated with changes in protonation state
    Proteins: Structure, Function, and Bioinformatics, Vol. 9999, No. 9999. (2007), NA.
    by Aaron C Mason, Jan H Jensen
    posted to electrostatics pka protein-protein_interactions solvation by sobolevnrm on 2007-12-17 12:40:07 as read along with 4 people and 3 groups barry bicko chad_davis RamuAnandakrishnan McCammon structural_bioinformatics baker-group
  • Linking folding with aggregation in Alzheimer's beta-amyloid peptides
    Proceedings of the National Academy of Sciences, Vol. 104, No. 43. (23 October 2007), pp. 16880-16885.
    by Jana Khandogin, Charles L Brooks
    posted to molecular_dynamics pka protein_folding by sobolevnrm on 2007-11-08 13:04:01 as read along with 1 group baker-group
  • Ligand Effects on the Protein Ensemble: Unifying the Descriptions of Ligand Binding, Local Conformational Fluctuations, and Protein Stability
    Methods in Cell Biology, Vol. 84 (2008), pp. 871-91.
    by ST Whitten, Garc\ia BE Moreno, VJ Hilser
    posted to pka solvation by sobolevnrm on 2007-10-30 12:33:51 as read
  • New and Original pKa Prediction Method Using Grid Molecular Interaction Fields
    J. Chem. Inf. Model. (2 October 2007)
    by F Milletti, L Storchi, G Sforna, G Cruciani
    posted to drugdesign pka solvation by sobolevnrm on 2007-10-08 12:24:55 as read along with 1 person and 1 group sim82 baker-group
  • Determination of electrostatic interaction energies and protonation state populations in enzyme active sites
    Journal of Molecular Biology, Vol. In Press, Accepted Manuscript
    by Chresten R Sondergaard, Lawrence P Mcintosh, Gianluca Pollastri, Jens E Nielsen
    posted to electrostatics pka solvation by sobolevnrm on 2007-10-04 13:17:49 as read along with 2 people and 2 groups barry skoddet structural_bioinformatics baker-group
  • Role of Flexibility and Polarity as Determinants of the Hydration of Internal Cavities and Pockets in Proteins
    Biophys. J., Vol. 93, No. 8. (15 October 2007), pp. 2791-2804.
    by Ana Damjanovic, Jamie L Schlessman, Carolyn A Fitch, Angel E Garcia, Garcia-Moreno
    posted to electrostatics pka solvation by sobolevnrm on 2007-09-23 21:18:26 as read along with 1 group baker-group
  • Electrostatic Contributions to the Stability of the GCN4 Leucine Zipper Structure
    Journal of Molecular Biology, Vol. In Press, Accepted Manuscript
    by William M Matousek, Barbara Ciani, Carolyn A Fitch, Bertrand E Garcia-Moreno, Richard A Kammerer, Andrei T Alexandrescu
    posted to electrostatics pka solvation by sobolevnrm on 2007-09-17 01:56:00 as read along with 1 person and 1 group cjeans baker-group
  • Protonation free energy levels in complex molecular systems
    Biopolymers, Vol. 9999, No. 9999. (2007), NA.
    by Jan M Antosiewicz
    posted to electrostatics pka solvation by sobolevnrm on 2007-09-06 13:15:31 as read along with 1 person and 2 groups barry McCammon baker-group
  • Electrostatic Polarization Is Crucial for Reproducing pKa Shifts of Carboxylic Residues in Turkey Ovomucoid Third Domain
    Journal of Physical Chemistry B (in press)
    by CM Macdermaid, GA Kaminski
    posted to electrostatics pka by sobolevnrm on 2007-07-12 13:25:50 as read along with 1 group baker-group
  • A statistical approach to the prediction of pKa values in proteins
    Proteins (in press)
    by Y He, J Xu, XM Pan
    posted to electrostatics pka solvation by sobolevnrm on 2007-07-02 13:18:45 as read along with 1 group baker-group
  • PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations
    Nucleic Acids Research (in press)
    by TJ Dolinsky, P Czodrowski, H Li, JE Nielsen, JH Jensen, G Klebe, NA Baker
    posted to pka software solvation by sobolevnrm on 2007-05-25 14:38:05 as read along with 1 group baker-group
  • Molecular simulation with variable protonation states at constant pH
    Journal of Chemical Physics, Vol. 126 (2007)
    by HA Stern
    posted to molecular_simulation pka solvation by sobolevnrm on 2007-05-25 14:38:05 as read along with 1 group baker-group
  • Accurate, conformation-dependent predictions of solvent effects on protein ionization constants
    Proceedings of the National Academy of Sciences of the United States of America, Vol. 104, No. 12. (2007), pp. 4898-903.
    by P Barth, T Alber, PB Harbury
    posted to electrostatics pka solvation by sobolevnrm on 2007-05-25 14:36:49 as read along with 1 group baker-group
  • High Apparent Dielectric Constant Inside a Protein Reflects Structural Reorganization Coupled to the Ionization of an Internal Asp
    Biophysical Journal, Vol. 92, No. 6. (2007), pp. 2041-53.
    by DA Karp, AG Gittis, MR Stahley, CA Fitch, WE Stites, Garc\ia
    posted to electrostatics pka solvation by sobolevnrm on 2007-05-25 14:36:29 as read along with 1 group baker-group
  • Calculation of pKas in RNA: On the Structural Origins and Functional Roles of Protonated Nucleotides
    Journal of Molecular Biology, Vol. 366, No. 5. (2007), pp. 1475-96.
    by CL Tang, E Alexov, AM Pyle, B Honig
    posted to electrostatics nucleic_acids pka solvation by sobolevnrm on 2007-05-25 14:36:05 as read along with 1 group baker-group
  • Protonation changes upon ligand binding to trypsin and thrombin: Structural interpretation based on pKa calculations and ITC experiments
    Journal of Molecular Biology, Vol. 367, No. 5. (2007), pp. 1347-56.
    by P Czodrowski, CA Sotriffer, G Klebe
    posted to pka protein-ligand_interactions thrombin by sobolevnrm on 2007-05-25 14:36:04 as read along with 1 group baker-group
  • Benchmarking pKa prediction
    BMC Biochemistry, Vol. 7 (2006)
    by MN Davies, CP Toseland, DS Moss, DR Flower
    posted to electrostatics pka solvation by sobolevnrm on 2007-05-25 14:36:04 as read along with 1 group baker-group
  • Solution pH Alters Mechanical and Electrical Properties of Phosphatidylcholine Membranes: Relation between Interfacial Electrostatics, Intramembrane Potential and Bending Elasticity
    Biophysical Journal (in press)
    by Y Zhou, RM Raphael
    posted to biomembranes electrostatics pka solvation by sobolevnrm on 2007-05-25 14:36:04 as read along with 1 group baker-group
    • Bemerkung: Sie können diese Seite wie folgt zitieren: http://www.citeulike.org/user/sobolevnrm/tag/pka

    Result page: 1 2 Next RIS BibTeX
    CiteULike organises scholarly (or academic) papers or literature and provides bibliographic (which means it makes bibliographies) for universities and higher education establishments. It helps undergraduates and postgraduates. People studying for PhDs or in postdoctoral (postdoc) positions. The service is similar in scope to EndNote or RefWorks or any other reference manager like BibTeX, but it is a social bookmarking service for scientists and humanities researchers.