On the evaluation and optimization of protein X-ray structures for pKa calculations.
about
Designed human serum hyaluronidase 1 variant, HYAL1DeltaL, exhibits activity up to pH 5.9PPD v1.0--an integrated, web-accessible database of experimentally determined protein pKa valuesBiomolecular electrostatics and solvation: a computational perspectiveProtein dielectric constants determined from NMR chemical shift perturbationsFactors influencing the energetics of electron and proton transfers in proteins. What can be learned from calculations.Uncovering the determinants of a highly perturbed tyrosine pKa in the active site of ketosteroid isomerase.Statistics and physical origins of pK and ionization state changes upon protein-ligand binding.Multiple pH regime molecular dynamics simulation for pK calculations.Structural studies of FlaA1 from Helicobacter pylori reveal the mechanism for inverting 4,6-dehydratase activity.On the development of protein pKa calculation algorithms.Progress in the prediction of pKa values in proteinsCalculation of pK(a) in proteins with the microenvironment modulated-screened coulomb potentialComputation of pH-dependent binding free energies.Acceleration of Linear Finite-Difference Poisson-Boltzmann Methods on Graphics Processing Units.Molecular dynamics: survey of methods for simulating the activity of proteins.High-throughput pKa screening and prediction amenable for ADME profiling.Conformational variability of organophosphorus hydrolase upon soman and paraoxon binding.Calculating pKa values in enzyme active sites.Computational methods for biomolecular electrostatics.Solvent reaction field potential inside an uncharged globular protein: a bridge between implicit and explicit solvent models?A fast and accurate computational approach to protein ionization.The pKa Cooperative: a collaborative effort to advance structure-based calculations of pKa values and electrostatic effects in proteins.Protonation and pK changes in protein-ligand binding.Computational analyses of the catalytic and heparin-binding sites and their interactions with glycosaminoglycans in glycoside hydrolase family 79 endo-β-D-glucuronidase (heparanase).Calculating protein-ligand binding affinities with MMPBSA: Method and error analysis.Predicting pKa Values in Aqueous Solution for the Guanidine Functional Group from Gas Phase Ab Initio Bond Lengths.Calculating pKa values in the cAMP-dependent protein kinase: the effect of conformational change and ligand binding.Electrostatic properties of protein-protein complexes.On the electrostatic component of protein-protein binding free energy.Nucleophile activation in PD...(D/E)xK metallonucleases: an experimental and computational pK(a) study.Redesigning protein pKa values.Modeling Membrane Protein-Ligand Binding Interactions: The Human Purinergic Platelet Receptor.Multiscale molecular dynamics using the matched interface and boundary method.MCCE2: improving protein pKa calculations with extensive side chain rotamer sampling.Mutational and computational analysis of the role of conserved residues in the active site of a family 18 chitinase.Exploring a multi-scale method for molecular simulation in continuum solvent model: Explicit simulation of continuum solvent as an incompressible fluid.Molecular determinants of major histocompatibility complex class I complex stability: shaping antigenic features through short and long range electrostatic interactions.Numerical interpretation of molecular surface field in dielectric modeling of solvation.A Continuum Poisson-Boltzmann Model for Membrane Channel Proteins.Recent Developments and Applications of the MMPBSA Method.
P2860
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P2860
On the evaluation and optimization of protein X-ray structures for pKa calculations.
description
2003 nî lūn-bûn
@nan
2003年の論文
@ja
2003年論文
@yue
2003年論文
@zh-hant
2003年論文
@zh-hk
2003年論文
@zh-mo
2003年論文
@zh-tw
2003年论文
@wuu
2003年论文
@zh
2003年论文
@zh-cn
name
On the evaluation and optimization of protein X-ray structures for pKa calculations.
@ast
On the evaluation and optimization of protein X-ray structures for pKa calculations.
@en
type
label
On the evaluation and optimization of protein X-ray structures for pKa calculations.
@ast
On the evaluation and optimization of protein X-ray structures for pKa calculations.
@en
prefLabel
On the evaluation and optimization of protein X-ray structures for pKa calculations.
@ast
On the evaluation and optimization of protein X-ray structures for pKa calculations.
@en
P2860
P356
P1433
P1476
On the evaluation and optimization of protein X-ray structures for pKa calculations.
@en
P2093
Jens Erik Nielsen
P2860
P304
P356
10.1110/PS.0229903
P577
2003-02-01T00:00:00Z