The pKa Cooperative: a collaborative effort to advance structure-based calculations of pKa values and electrostatic effects in proteins.
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Fundamental challenges in mechanistic enzymology: progress toward understanding the rate enhancements of enzymesPhysicochemical Properties of Ion Pairs of Biological MacromoleculesVisualizing functional motions of membrane transporters with molecular dynamics simulationsBiomolecular electrostatics and solvation: a computational perspectiveAtomicChargeCalculator: interactive web-based calculation of atomic charges in large biomolecular complexes and drug-like moleculesMolecular mechanisms for generating transmembrane proton gradientsConformational Dynamics and Binding Free Energies of Inhibitors of BACE-1: From the Perspective of Protonation EquilibriaBayesian model aggregation for ensemble-based estimates of protein pKa values.An approach to creating a more realistic working model from a protein data bank entryProgress in developing Poisson-Boltzmann equation solvers.On the Dielectric "Constant" of Proteins: Smooth Dielectric Function for Macromolecular Modeling and Its Implementation in DelPhiUncovering the determinants of a highly perturbed tyrosine pKa in the active site of ketosteroid isomerase.The SAMPL4 host-guest blind prediction challenge: an overview.Blind prediction of host-guest binding affinities: a new SAMPL3 challenge.Constant pH molecular dynamics of proteins in explicit solvent with proton tautomerism.Protein-protein docking with dynamic residue protonation statesBuried ionizable networks are an ancient hallmark of G protein-coupled receptor activationExtensive site-directed mutagenesis reveals interconnected functional units in the alkaline phosphatase active site.Prediction of SAMPL3 host-guest affinities with the binding energy distribution analysis method (BEDAM).Deep Mutational Scans as a Guide to Engineering High Affinity T Cell Receptor Interactions with Peptide-bound Major Histocompatibility Complex.Rapid calculation of protein pKa values using Rosetta.Computation of pH-dependent binding free energies.pH-dependent dynamics of complex RNA macromoleculesTowards Accurate Prediction of Protonation Equilibrium of Nucleic Acids.Protons as second messenger regulators of G protein signaling.Computational simulation strategies for analysis of multisubunit RNA polymerases.Continuum Electrostatics Approaches to Calculating pKas and Ems in Proteins.The role of protonation states in ligand-receptor recognition and binding.Protonation and pK changes in protein-ligand binding.Coupled molecular dynamics and continuum electrostatic method to compute the ionization pKa's of proteins as a function of pH. Test on a large set of proteins.Predicting stabilizing mutations in proteins using Poisson-Boltzmann based models: study of unfolded state ensemble models and development of a successful binary classifier based on residue interaction energies.Energy Minimization of Discrete Protein Titration State Models Using Graph Theory.Determination of the pKa of the N-terminal amino group of ubiquitin by NMR.pH-dependent random coil (1)H, (13)C, and (15)N chemical shifts of the ionizable amino acids: a guide for protein pK a measurements.Electrostatic Interactions in Protein Structure, Folding, Binding, and Condensation.Classical Molecular Dynamics with Mobile Protons.A comprehensive analysis of the computed tautomer fractions of the imidazole ring of histidines in Loligo vulgaris.Non-enzymatic acetylation of ubiquitin Lys side-chains is modulated by their neighboring residues.Computational investigation of proton transfer, pKa shifts and pH-optimum of protein-DNA and protein-RNA complexes.Elucidating the influence of materials-binding peptide sequence on Au surface interactions and colloidal stability of Au nanoparticles
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The pKa Cooperative: a collaborative effort to advance structure-based calculations of pKa values and electrostatic effects in proteins.
description
article científic
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article scientifique
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articol științific
@ro
articolo scientifico
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artigo científico
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artigo científico
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artigo científico
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artikel ilmiah
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artikull shkencor
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artículo científico
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name
The pKa Cooperative: a collabo ...... trostatic effects in proteins.
@en
The pKa Cooperative: a collabo ...... trostatic effects in proteins.
@nl
type
label
The pKa Cooperative: a collabo ...... trostatic effects in proteins.
@en
The pKa Cooperative: a collabo ...... trostatic effects in proteins.
@nl
prefLabel
The pKa Cooperative: a collabo ...... trostatic effects in proteins.
@en
The pKa Cooperative: a collabo ...... trostatic effects in proteins.
@nl
P2093
P2860
P356
P1433
P1476
The pKa Cooperative: a collabo ...... trostatic effects in proteins.
@en
P2093
Bertrand E García-Moreno
Jens E Nielsen
M R Gunner
P2860
P304
P356
10.1002/PROT.23194
P407
P577
2011-10-15T00:00:00Z