Very fast prediction and rationalization of pKa values for protein-ligand complexes
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Open Babel: An open chemical toolboxA unified model of the GABA(A) receptor comprising agonist and benzodiazepine binding sitesStructural basis of local, pH-dependent conformational changes in glycoprotein B from herpes simplex virus type 1Psalmotoxin-1 docking to human acid-sensing ion channel-1Visualizing functional motions of membrane transporters with molecular dynamics simulationsIon pathways in the sarcoplasmic reticulum Ca2+-ATPaseA conserved leucine occupies the empty substrate site of LeuT in the Na(+)-free return state.Mechanism of Substrate and Inhibitor Binding of Rhodobacter capsulatus Xanthine DehydrogenaseNovel Domain Arrangement in the Crystal Structure of a Truncated Acetyl-CoA Synthase from Moorella thermoacetica ,Nitrile Bonds as Infrared Probes of Electrostatics in Ribonuclease SCrystallographic Snapshots of the Complete Catalytic Cycle of the Unregulated Aspartate Transcarbamoylase from Bacillus subtilisStructure and mechanism ofEscherichia coliglutathionylspermidine amidase belonging to the family of cysteine; histidine-dependent amidohydrolases/peptidasesCrystal structures of the all-cysteinyl-coordinated D14C variant of Pyrococcus furiosus ferredoxin: [4Fe-4S] ↔ [3Fe-4S] cluster conversionEvidence of the Participation of Remote Residues in the Catalytic Activity of Co-Type Nitrile Hydratase from Pseudomonas putidaElucidating the reaction mechanism of the benzoate oxidation pathway encoded aldehyde dehydrogenase fromBurkholderia xenovoransLB400Involvement of the distal Arg residue in Cl⁻ binding of midge larval haemoglobinMutual adaptation of a membrane protein and its lipid bilayer during conformational changesBriefly Bound to Activate: Transient Binding of a Second Catalytic Magnesium Activates the Structure and Dynamics of CDK2 Kinase for CatalysisPrice To Be Paid for Two-Metal Catalysis: Magnesium Ions That Accelerate Chemistry Unavoidably Limit Product Release from a Protein KinaseTwisted Schiff base intermediates and substrate locale revise transaldolase mechanismCrystal Structures of Protein Glutaminase and Its Pro Forms Converted into Enzyme-Substrate ComplexStructure of a Pestivirus Envelope Glycoprotein E2 Clarifies Its Role in Cell EntryCrystal structure of the channelrhodopsin light-gated cation channelElectrostatic Contribution of Surface Charge Residues to the Stability of a Thermophilic Protein: Benchmarking Experimental and Predicted pKa Values3'-axial CH2 OH substitution on glucopyranose does not increase glycogen phosphorylase inhibitory potency. QM/MM-PBSA calculations suggest whyQuantitative, directional measurement of electric field heterogeneity in the active site of ketosteroid isomerase.Substrate specificity of fluoroacetate dehalogenase: an insight from crystallographic analysis, fluorescence spectroscopy, and theoretical computationsStructural insights into H+-coupled multidrug extrusion by a MATE transporterStructure-based mechanism for Na+/melibiose symport by MelBStructural 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 intrThe structure of α-haemoglobin in complex with a haemoglobin-binding domain fromStaphylococcus aureusreveals the elusive α-haemoglobin dimerization interfaceStructural and energetic basis of isopropylmalate dehydrogenase enzyme catalysisStructural insights into the broad substrate specificity of carboxypeptidase T from Thermoactinomyces vulgarisStructural insights into the loss of catalytic competence in pectate lyase activity at low pHStructural insights into the synthesis of FMN in prokaryotic organismsThe Antiadhesive Strategy in Crohn's Disease: Orally Active Mannosides to Decolonize Pathogenic Escherichia coli from the GutA possible CO2 conducting and concentrating mechanism in plant stomata SLAC1 channelQuantifying intramolecular binding in multivalent interactions: a structure-based synergistic study on Grb2-Sos1 complexPrediction of S-glutathionylation sites based on protein sequencesIdentification of triazinoindol-benzimidazolones as nanomolar inhibitors of the Mycobacterium tuberculosis enzyme TDP-6-deoxy-d-xylo-4-hexopyranosid-4-ulose 3,5-epimerase (RmlC)
P2860
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P2860
Very fast prediction and rationalization of pKa values for protein-ligand complexes
description
2008 nî lūn-bûn
@nan
2008 թուականի Մայիսին հրատարակուած գիտական յօդուած
@hyw
2008 թվականի մայիսին հրատարակված գիտական հոդված
@hy
2008年の論文
@ja
2008年論文
@yue
2008年論文
@zh-hant
2008年論文
@zh-hk
2008年論文
@zh-mo
2008年論文
@zh-tw
2008年论文
@wuu
name
Very fast prediction and rationalization of pKa values for protein-ligand complexes
@ast
Very fast prediction and rationalization of pKa values for protein-ligand complexes
@en
Very fast prediction and rationalization of pKa values for protein-ligand complexes
@nl
type
label
Very fast prediction and rationalization of pKa values for protein-ligand complexes
@ast
Very fast prediction and rationalization of pKa values for protein-ligand complexes
@en
Very fast prediction and rationalization of pKa values for protein-ligand complexes
@nl
prefLabel
Very fast prediction and rationalization of pKa values for protein-ligand complexes
@ast
Very fast prediction and rationalization of pKa values for protein-ligand complexes
@en
Very fast prediction and rationalization of pKa values for protein-ligand complexes
@nl
P2860
P921
P3181
P356
P1433
P1476
Very fast prediction and rationalization of pKa values for protein-ligand complexes
@en
P2093
Delphine C Bas
P2860
P304
P3181
P356
10.1002/PROT.22102
P407
P577
2008-11-01T00:00:00Z