Remeasuring HEWL pK(a) values by NMR spectroscopy: methods, analysis, accuracy, and implications for theoretical pK(a) calculations (Q30399241)

21 June 2017

title

Remeasuring HEWL pK(a) values by NMR spectroscopy: methods, analysis, accuracy, and implications for theoretical pK(a) calculations (English)

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21 June 2017

Helen Webb

1

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Damien Farrell

object named as

Damien Farrell

4

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Chandralal Hewage

object named as

Chandralal Hewage

8

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Kaare Teilum

object named as

Kaare Teilum

7

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author name string

Barbara Mary Tynan-Connolly

2

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21 June 2017

Gregory M Lee

3

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21 June 2017

Fergal O'Meara

5

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21 June 2017

Chresten R Søndergaard

6

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21 June 2017

Lawrence P McIntosh

9

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21 June 2017

Jens Erik Nielsen

10

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21 June 2017

language of work or name

English

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publication date

22 December 2010

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21 June 2017

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21 June 2017

volume

79

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21 June 2017

issue

3

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21 June 2017

page(s)

685-702

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describes a project that uses

21 June 2017

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Modeling electrostatic effects in proteins

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https://api.crossref.org/works/10.1002%2FPROT.22886

De novo computational design of retro-aldol enzymes

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

Rational design of a calcium-binding protein

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

Approaches to the description and prediction of the binding affinity of small-molecule ligands to macromolecular receptors

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

Molecular dynamics simulations of biomolecules

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

Incorporating protein conformational flexibility into the calculation of pH-dependent protein properties

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

Combining conformational flexibility and continuum electrostatics for calculating pK(a)s in proteins

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

Prediction of pH-dependent properties of proteins

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

The determinants of alpha-amylase pH-activity profiles.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

A self-consistent, microenvironment modulated screened coulomb potential approximation to calculate pH-dependent electrostatic effects in proteins

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

Very fast empirical prediction and rationalization of protein pKa values

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

Constant pH molecular dynamics in generalized Born implicit solvent

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

Constant pH molecular dynamics with proton tautomerism

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

Complete measurement of the pKa values of the carboxyl and imidazole groups in Bacillus circulans xylanase

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

PPD v1.0--an integrated, web-accessible database of experimentally determined protein pKa values

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

Empirical relationships between protein structure and carboxyl pKa values in proteins.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

Determination of electrostatic interaction energies and protonation state populations in enzyme active sites.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

Probing electric fields in proteins in solution by NMR spectroscopy

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

Principal component analysis of the pH-dependent conformational transitions of bovine beta-lactoglobulin monitored by heteronuclear NMR

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

Improving the analysis of NMR spectra tracking pH-induced conformational changes: removing artefacts of the electric field on the NMR chemical shift.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

Hydrogen bonding and catalysis: a novel explanation for how a single amino acid substitution can change the pH optimum of a glycosidase

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

A Novel View of pH Titration in Biomolecules†

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

Unambiguous determination of the ionization state of a glycoside hydrolase active site lysine by 1H-15N heteronuclear correlation spectroscopy

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

Structural determinants of the catalytic reactivity of the buried cysteine of Escherichia coli thioredoxin.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

Capturing, sharing and analysing biophysical data from protein engineering and protein characterization studies

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

Residue-specific pKa determination of lysine and arginine side chains by indirect 15N and 13C NMR spectroscopy: application to apo calmodulin

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

Characterization of pKa values and titration shifts in the cytotoxic ribonuclease alpha-sarcin by NMR. Relationship between electrostatic interactions, structure, and catalytic function.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

Long-range nature of the interactions between titratable groups in Bacillus agaradhaerens family 11 xylanase: pH titration of B. agaradhaerens xylanase

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

Electrostatic effects in a network of polar and ionizable groups in staphylococcal nuclease

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

Molecular determinants of the pKa values of Asp and Glu residues in staphylococcal nuclease

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

Electrostatic effects in highly charged proteins: salt sensitivity of pKa values of histidines in staphylococcal nuclease

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

Measurement of the individual pKa values of acidic residues of hen and turkey lysozymes by two-dimensional 1H NMR.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

Determination of the Dissociation Constants of the Lysine Residues of Lysozyme by Proton-Magnetic-Resonance Spectroscopy

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

Ionization behavior of the catalytic carboxyls of lysozyme. Effects of ionic strength.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

NMRPipe: a multidimensional spectral processing system based on UNIX pipes

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

Characterization of conformational preferences in a partly folded protein by heteronuclear NMR spectroscopy: assignment and secondary structure analysis of hen egg-white lysozyme in trifluoroethanol

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

Improved 1HN-detected triple resonance TROSY-based experiments

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

Complete 1H and non-carbonylic 13C assignments of native hen egg-white lysozyme

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

A refined solution structure of hen lysozyme determined using residual dipolar coupling data

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

Individual ionization constants of all the carboxyl groups in ribonuclease HI from Escherichia coli determined by NMR.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

21 January 2018

The Protein Data Bank

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

WHAT IF: a molecular modeling and drug design program

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

Optimizing the hydrogen-bond network in Poisson-Boltzmann equation-based pK(a) calculations.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

pKD: re-designing protein pKa values.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

Redesigning protein pKa values.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

The pKa of the general acid/base carboxyl group of a glycosidase cycles during catalysis: a 13C-NMR study of bacillus circulans xylanase

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

Structural origins of pH-dependent chemical shifts in the B1 domain of protein G

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

Microscopic pKa values of Escherichia coli thioredoxin.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

Proton sharing between cysteine thiols in Escherichia coli thioredoxin: implications for the mechanism of protein disulfide reduction.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

Analyzing enzymatic pH activity profiles and protein titration curves using structure-based pKa calculations and titration curve fitting.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

Benchmarking pK(a) prediction.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

BRENDA, AMENDA and FRENDA: the enzyme information system in 2007

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

Titration_DB: Storage and analysis of NMR-monitored protein pH titration curves

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

An HNCA Pulse Scheme for the Backbone Assignment of 15N,13C,2H-Labeled Proteins: Application to a 37-kDa Trp Repressor-DNA Complex

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.22886

21 January 2018

Identifiers

DOI

10.1002/PROT.22886

1 reference

21 June 2017

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