About: PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKa Predictions

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article by Mats H. M. Olsson et al published 8 February 2011 in Journal of Chemical Theory and Computation

Attributes	Values
rdf:type	Item
description	wetenschappelijk artikel (nl) наукова стаття, опублікована в лютому 2011 (uk) article scientifique publié en 2011 (fr) im Februar 2011 veröffentlichter wissenschaftlicher Artikel (de) article by Mats H. M. Olsson et al published 8 February 2011 in Journal of Chemical Theory and Computation (en)
publication date	wds:Q57129760-55EBD0D9-B0C9-45E3-9C9A-CAB231705E87
publication date	2011-02-08 00:00:00Z (xsd:dateTime)
language of work or name	wds:Q57129760-177E38E2-AA9E-465E-BE4C-C2F8A4EC8A82
language of work or name	English
author name string	wds:Q57129760-0123F312-FD09-4702-8E05-AE7AA0B44806 wds:Q57129760-01A058D2-3E8D-4578-9B4B-CA24BBE7712E wds:Q57129760-267B8057-E39B-4377-AB3A-B491065EC82E wds:Q57129760-27539615-3FE7-4CC2-B4DD-F535ABB28CA2 wds:Q57129760-4AB3E418-3C3E-43EE-AD80-E3FAB35730B7 wds:Q57129760-64BF165C-72B1-4E1F-AE8F-A1DB1ECA0294 wds:Q57129760-DD59759E-8003-43C0-91C3-AD7DBE9AB851
author name string	Mats H M Olsson Jan H Jensen Chresten R Søndergaard Mats H. M. Olsson Jan H. Jensen Michal Rostkowski Chresten R. Søndergaard
rdfs:label	PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKa Predictions (en) PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKa Predictions (nl)
skos:prefLabel	PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKa Predictions (en) PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKa Predictions (nl)
name	PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKa Predictions (en) PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKa Predictions (nl)
title	wds:Q57129760-01774D8F-20B2-47C7-92D9-BFC2AB1A004F wds:Q57129760-788D1927-5C7E-4EDA-9518-A4E3C4302459
title	PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKa Predictions (en) PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKaPredictions (en)
page(s)	wds:Q57129760-AFCAC0C8-A395-428A-A639-26B3782C2543 wds:Q57129760-BC1F59CF-18D3-45E4-8DA9-D1C343AFDFDC
page(s)	525-537 525-37
instance of	wds:Q57129760-CC843901-1564-4EED-851D-ACF80F8DD28D
instance of	scholarly article
PubMed ID	wds:Q57129760-24DF2DB4-89DF-4AA1-B227-E05FC4DEC608
PubMed ID	http://rdf.ncbi.nlm.nih.gov/pubchem/reference/26596171
PubMed ID	26596171
published in	wds:Q57129760-C59C883F-71B9-4632-916E-CA1D4FB140D1
published in	Journal of Chemical Theory and Computation
issue	wds:Q57129760-CCB7E0FE-DD6A-4523-A28D-301C748BC096
volume	wds:Q57129760-50228547-D768-4781-9C44-78D9D6C27CFE
issue	2
volume	7
DOI	wds:Q57129760-DDD20A4D-82F0-4E8A-8C02-A81EC6CF770F
DOI	http://dx.doi.org/10.1021/CT100578Z
DOI	10.1021/CT100578Z
skos:altLabel	PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKaPredictions (en) PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKaPredictions (nl)
is owl:sameAs of	PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKa Predictions
is about of	https://www.wikidata.org/wiki/Special:EntityData/Q57129760
is cites work of	Bovine β-lactoglobulin is dimeric under imitative physiological conditions: dissociation equilibrium and rate constants over the pH range of 2.5-7.5. Protein electrostatics and pKa blind predictions; contribution from empirical predictions of internal ionizable residues. Membrane Protein Properties Revealed through Data-Rich Electrostatics Calculations Atomic-level characterization of transport cycle thermodynamics in the glycerol-3-phosphate:phosphate antiporter Designing and Testing of Novel Taxanes to Probe the Highly Complex Mechanisms by Which Taxanes Bind to Microtubules and Cause Cytotoxicity to Cancer Cells Carbonic anhydrase generates CO2 and H+ that drive spider silk formation via opposite effects on the terminal domains Computational analyses of the catalytic and heparin-binding sites and their interactions with glycosaminoglycans in glycoside hydrolase family 79 endo-β-D-glucuronidase (heparanase). Quinone-dependent proton transfer pathways in the photosynthetic cytochrome b6f complex A novel 4/7-conotoxin LvIA from Conus lividus that selectively blocks 3 2 vs. 6/ 3 2 3 nicotinic acetylcholine receptors Plasma IgG to linear epitopes in the V2 and V3 regions of HIV-1 gp120 correlate with a reduced risk of infection in the RV144 vaccine efficacy trial A unified model of the GABA(A) receptor comprising agonist and benzodiazepine binding sites Rapid calculation of protein pKa values using Rosetta Cavity as a source of conformational fluctuation and high-energy state: high-pressure NMR study of a cavity-enlarged mutant of T4 lysozyme Structural basis for the De-N-acetylation of Poly-β-1,6-N-acetyl-D-glucosamine in Gram-positive bacteria. Structural and molecular basis of the peroxynitrite-mediated nitration and inactivation of Trypanosoma cruzi iron-superoxide dismutases (Fe-SODs) A and B: disparate susceptibilities due to the repair of Tyr35 radical by Cys83 in Fe-SODB through [...] Differential molecular response of monodehydroascorbate reductase and glutathione reductase by nitration and S-nitrosylation Selective binding of antimicrobial porphyrins to the heme-receptor IsdH-NEAT3 ofStaphylococcus aureus Structure of two crystal forms of sheep β-lactoglobulin with EF-loop in closed conformation Comparative study of two GH19 chitinase-like proteins from Hevea brasiliensis, one exhibiting a novel carbohydrate-binding domain Computational protein design: the Proteus software and selected applications Structural basis of Smoothened regulation by its extracellular domains Modeling and simulation of ion channels Azurin as a Protein Scaffold for a Low-coordinate Nonheme Iron Site with a Small-molecule Binding Pocket Electrostatic Contribution of Surface Charge Residues to the Stability of a Thermophilic Protein: Benchmarking Experimental and Predicted pKa Values Crystal structure of arginase from Leishmania mexicana and implications for the inhibition of polyamine biosynthesis in parasitic infections Bluues: a program for the analysis of the electrostatic properties of proteins based on generalized Born radii Substrate placement influences reactivity in non-heme Fe(II) halogenases and hydroxylases Physics-based protein structure refinement through multiple molecular dynamics trajectories and structure averaging Correlation spectroscopy and molecular dynamics simulations to study the structural features of proteins The multiple roles of histidine in protein interactions Graphical analysis of pH-dependent properties of proteins predicted using PROPKA. Role of a helix B lysine residue in the photoactive site in channelrhodopsins Structural and Functional Characterization of the Hazelnut Allergen Cor a 8 A bright cyan-excitable orange fluorescent protein facilitates dual-emission microscopy and enhances bioluminescence imaging in vivo X-ray structures define human P2X3 receptor gating cycle and antagonist action The marine cyanobacterial metabolite gallinamide A is a potent and selective inhibitor of human cathepsin L. QwikMD - Integrative Molecular Dynamics Toolkit for Novices and Experts Kar1 binding to Sfi1 C-terminal regions anchors the SPB bridge to the nuclear envelope Spontaneous inward opening of the dopamine transporter is triggered by PIP2-regulated dynamics of the N-terminus Identification and quantification of S-nitrosylation by cysteine reactive tandem mass tag switch assay Structural changes caused by radiation-induced reduction and radiolysis: the effect of X-ray absorbed dose in a fungal multicopper oxidase Crystal structures of isoorotate decarboxylases reveal a novel catalytic mechanism of 5-carboxyl-uracil decarboxylation and shed light on the search for DNA decarboxylase Proton-coupled dynamics in lactose permease Free energy surface of the Michaelis complex of lactate dehydrogenase: a network analysis of microsecond simulations

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