Published in J Biol Inorg Chem on September 20, 2001
Metalloproteins containing cytochrome, iron-sulfur, or copper redox centers. Chem Rev (2014) 1.13
Factors influencing the energetics of electron and proton transfers in proteins. What can be learned from calculations. Biochim Biophys Acta (2006) 1.11
Analysis of the electrochemistry of hemes with E(m)s spanning 800 mV. Proteins (2009) 0.93
Mechanisms underlying dioxygen reduction in laccases. Structural and modelling studies focusing on proton transfer. BMC Struct Biol (2010) 0.91
The tetraheme cytochrome from Shewanella oneidensis MR-1 shows thermodynamic bias for functional specificity of the hemes. J Biol Inorg Chem (2008) 0.87
Investigation of protonatable residues in Rhodothermus marinus caa3 haem-copper oxygen reductase: comparison with Paracoccus denitrificans aa3 haem-copper oxygen reductase. J Biol Inorg Chem (2003) 0.84
Molecular dynamics study of Desulfovibrio africanus cytochrome c3 in oxidized and reduced forms. Biophys J (2002) 0.84
Pathways of H2 toward the active site of [NiFe]-hydrogenase. Biophys J (2006) 0.83
Reorganization and conformational changes in the reduction of tetraheme cytochromes. Biophys J (2005) 0.82
Structural consequences of ATP hydrolysis on the ABC transporter NBD dimer: molecular dynamics studies of HlyB. Protein Sci (2011) 0.81
Structural features of [NiFeSe] and [NiFe] hydrogenases determining their different properties: a computational approach. J Biol Inorg Chem (2012) 0.78
Modeling electron transfer thermodynamics in protein complexes: interaction between two cytochromes c(3). Biophys J (2004) 0.78
The position of QB in the photosynthetic reaction center depends on pH: a theoretical analysis of the proton uptake upon QB reduction. Biophys J (2003) 0.77
Exploring O2 diffusion in A-type cytochrome c oxidases: molecular dynamics simulations uncover two alternative channels towards the binuclear site. PLoS Comput Biol (2014) 0.77
Electric-field-induced redox potential shifts of tetraheme cytochromes c3 immobilized on self-assembled monolayers: surface-enhanced resonance Raman spectroscopy and simulation studies. Biophys J (2005) 0.76
Structural and Functional insights into the catalytic mechanism of the Type II NADH:quinone oxidoreductase family. Sci Rep (2017) 0.75
Roles of charged residues in pH-dependent redox properties of cytochrome c3 from Desulfovibrio vulgaris Miyazaki F. Biophysics (Nagoya-shi) (2006) 0.75
The importance of the Abn2 calcium cluster in the endo-1,5-arabinanase activity from Bacillus subtilis. J Biol Inorg Chem (2014) 0.75
Revertant mutants G550E and 4RK rescue cystic fibrosis mutants in the first nucleotide-binding domain of CFTR by different mechanisms. Proc Natl Acad Sci U S A (2006) 1.56
Progress in the prediction of pKa values in proteins. Proteins (2011) 1.36
Sulphate respiration from hydrogen in Desulfovibrio bacteria: a structural biology overview. Prog Biophys Mol Biol (2004) 1.25
Acidic range titration of HEWL using a constant-pH molecular dynamics method. Proteins (2008) 1.08
Role of the anti-sigma factor SpoIIAB in regulation of sigmaG during Bacillus subtilis sporulation. J Bacteriol (2004) 1.03
Protein structure and dynamics in nonaqueous solvents: insights from molecular dynamics simulation studies. Biophys J (2003) 1.01
Proton pathways in a [NiFe]-hydrogenase: A theoretical study. Proteins (2008) 1.01
Constant-pH molecular dynamics with ionic strength effects: protonation-conformation coupling in decalysine. J Phys Chem B (2006) 1.00
Hydrogenases in Desulfovibrio vulgaris Hildenborough: structural and physiologic characterisation of the membrane-bound [NiFeSe] hydrogenase. J Biol Inorg Chem (2005) 0.98
Functional role of N-glycosylation from ADAM10 in processing, localization and activity of the enzyme. Biochim Biophys Acta (2008) 0.98
Mind the gap: cytochrome interactions reveal electron pathways across the periplasm of Shewanella oneidensis MR-1. Biochem J (2013) 0.96
Conformational changes induced by ATP-hydrolysis in an ABC transporter: a molecular dynamics study of the Sav1866 exporter. Proteins (2011) 0.92
Is the prediction of pKa values by constant-pH molecular dynamics being hindered by inherited problems? Proteins (2011) 0.92
Tailoring cutinase activity towards polyethylene terephthalate and polyamide 6,6 fibers. J Biotechnol (2007) 0.91
Constant-pH molecular dynamics simulations reveal a β-rich form of the human prion protein. J Phys Chem B (2010) 0.91
Characterization of the protein unfolding processes induced by urea and temperature. Biophys J (2007) 0.91
Mechanisms underlying dioxygen reduction in laccases. Structural and modelling studies focusing on proton transfer. BMC Struct Biol (2010) 0.91
The pH-dependent conformational states of kyotorphin: a constant-pH molecular dynamics study. Biophys J (2006) 0.90
The multicopper oxidase from the archaeon Pyrobaculum aerophilum shows nitrous oxide reductase activity. FEBS J (2010) 0.90
Modeling hydration mechanisms of enzymes in nonpolar and polar organic solvents. FEBS J (2007) 0.89
Reorganization in apo- and holo-beta-lactoglobulin upon protonation of Glu89: molecular dynamics and pKa calculations. Proteins (2004) 0.89
Molecular dynamics at constant pH and reduction potential: application to cytochrome c(3). J Am Chem Soc (2009) 0.89
On the use of different dielectric constants for computing individual and pairwise terms in poisson-boltzmann studies of protein ionization equilibrium. J Phys Chem B (2005) 0.89
Coastal upwelling supplies oxygen-depleted water to the Columbia River estuary. PLoS One (2011) 0.88
Proximal mutations at the type 1 copper site of CotA laccase: spectroscopic, redox, kinetic and structural characterization of I494A and L386A mutants. Biochem J (2008) 0.87
Redox properties of Thermus thermophilus ba3: different electron-proton coupling in oxygen reductases? Biophys J (2007) 0.87
Conformational and orientational guidance of the analgesic dipeptide kyotorphin induced by lipidic membranes: putative correlation toward receptor docking. J Phys Chem B (2006) 0.86
A robust metallo-oxidase from the hyperthermophilic bacterium Aquifex aeolicus. FEBS J (2007) 0.85
Investigation of protonatable residues in Rhodothermus marinus caa3 haem-copper oxygen reductase: comparison with Paracoccus denitrificans aa3 haem-copper oxygen reductase. J Biol Inorg Chem (2003) 0.84
Insights into the molecular mechanism of an ABC transporter: conformational changes in the NBD dimer of MJ0796. J Phys Chem B (2010) 0.84
Superoxide reduction by Nanoarchaeum equitans neelaredoxin, an enzyme lacking the highly conserved glutamate iron ligand. J Biol Inorg Chem (2007) 0.84
Putative dioxygen-binding sites and recognition of tigecycline and minocycline in the tetracycline-degrading monooxygenase TetX. Acta Crystallogr D Biol Crystallogr (2013) 0.84
Pathways of H2 toward the active site of [NiFe]-hydrogenase. Biophys J (2006) 0.83
Conformational analysis in a multidimensional energy landscape: study of an arginylglutamate repeat. J Phys Chem B (2009) 0.82
Reorganization and conformational changes in the reduction of tetraheme cytochromes. Biophys J (2005) 0.82
The role of Asp116 in the reductive cleavage of dioxygen to water in CotA laccase: assistance during the proton-transfer mechanism. Acta Crystallogr D Biol Crystallogr (2012) 0.82
Water dependent properties of cutinase in nonaqueous solvents: a computational study of enantioselectivity. Biophys J (2005) 0.82
Structural analysis of Thermus thermophilus HB27 mannosyl-3-phosphoglycerate synthase provides evidence for a second catalytic metal ion and new insight into the retaining mechanism of glycosyltransferases. J Biol Chem (2010) 0.81
Inter-domain communication mechanisms in an ABC importer: a molecular dynamics study of the MalFGK2E complex. PLoS Comput Biol (2011) 0.81
Structural consequences of ATP hydrolysis on the ABC transporter NBD dimer: molecular dynamics studies of HlyB. Protein Sci (2011) 0.81
Theoretical identification of proton channels in the quinol oxidase aa3 from Acidianus ambivalens. Biophys J (2004) 0.81
Reversibility of prion misfolding: insights from constant-pH molecular dynamics simulations. J Phys Chem B (2012) 0.81
Redox-Bohr and other cooperativity effects in the nine-heme cytochrome C from Desulfovibrio desulfuricans ATCC 27774: crystallographic and modeling studies. J Biol Chem (2003) 0.80
Thermodynamic redox behavior of the heme centers of cbb3 heme-copper oxygen reductase from Bradyrhizobium japonicum. Biochemistry (2007) 0.80
Unfolding the conformational behavior of peptide dendrimers: insights from molecular dynamics simulations. J Am Chem Soc (2011) 0.79
A molecular perspective on nonaqueous biocatalysis: contributions from simulation studies. Phys Chem Chem Phys (2013) 0.79
Conformational and dynamics changes induced by bile acids binding to chicken liver bile acid binding protein. Proteins (2008) 0.79
Analyzing the molecular basis of enzyme stability in ethanol/water mixtures using molecular dynamics simulations. J Chem Inf Model (2012) 0.79
Dioxygen and nitric oxide pathways and affinity to the catalytic site of rubredoxin:oxygen oxidoreductase from Desulfovibrio gigas. J Biol Inorg Chem (2009) 0.79
The role of Lys147 in the interaction between MPSA-gold nanoparticles and the α-hemolysin nanopore. Langmuir (2012) 0.78
Structural features of [NiFeSe] and [NiFe] hydrogenases determining their different properties: a computational approach. J Biol Inorg Chem (2012) 0.78
Membrane-induced conformational changes of kyotorphin revealed by molecular dynamics simulations. J Phys Chem B (2010) 0.78
Docking and electron transfer studies between rubredoxin and rubredoxin:oxygen oxidoreductase. J Biol Inorg Chem (2003) 0.78
Structural effects of pH and deacylation on surfactant protein C in an organic solvent mixture: a constant-pH MD study. J Chem Inf Model (2013) 0.78
Modeling electron transfer thermodynamics in protein complexes: interaction between two cytochromes c(3). Biophys J (2004) 0.78
Specific amino acids of Olive mild mosaic virus coat protein are involved in transmission by Olpidium brassicae. J Gen Virol (2011) 0.77
Interaction of counterions with subtilisin in acetonitrile: insights from molecular dynamics simulations. J Phys Chem B (2012) 0.77
Molecular modeling of hair keratin/peptide complex: Using MM-PBSA calculations to describe experimental binding results. Proteins (2012) 0.77
Molecular determinants for FMN-binding in Desulfovibrio gigas flavoredoxin. FEBS Lett (2007) 0.77
Electric-field-induced redox potential shifts of tetraheme cytochromes c3 immobilized on self-assembled monolayers: surface-enhanced resonance Raman spectroscopy and simulation studies. Biophys J (2005) 0.76
Natural domain design: enhanced thermal stability of a zinc-lacking ferredoxin isoform shows that a hydrophobic core efficiently replaces the structural metal site. Biochemistry (2006) 0.76
Structural and Functional Characterization of an Ancient Bacterial Transglutaminase Sheds Light on the Minimal Requirements for Protein Cross-Linking. Biochemistry (2015) 0.76
Thermodynamic redox behavior of the heme centers in A-type heme-copper oxygen reductases: comparison between the two subfamilies. Biophys J (2008) 0.76
Structural determinants for the membrane insertion of the transmembrane peptide of hemagglutinin from influenza virus. J Chem Inf Model (2012) 0.76
Structural determinants of ligand imprinting: a molecular dynamics simulation study of subtilisin in aqueous and apolar solvents. Protein Sci (2011) 0.75
Design of a peptidic turn with high affinity for Hg(II). Inorg Chem (2012) 0.75
Correction: Photonic Activation of Plasminogen Induced by Low Dose UVB. PLoS One (2015) 0.75
Protein thermal stabilization by charged compatible solutes: Computational studies in rubredoxin from Desulfovibrio gigas. Proteins (2008) 0.75
Parametrization of 1-butyl-3-methylimidazolium hexafluorophosphate/nitrate ionic liquid for the GROMOS force field. J Phys Chem B (2006) 0.75
Water encapsulation in a polyoxapolyaza macrobicyclic compound. J Org Chem (2012) 0.75
The Bsmoc group as a novel scaffold for the design of irreversible inhibitors of cysteine proteases. Bioorg Med Chem Lett (2006) 0.75
Correction to "Structural Effects of pH and Deacylation on Surfactant Protein C in an Organic Solvent Mixture: A Constant-pH MD Study". J Chem Inf Model (2014) 0.75
Simulation of multihaem cytochromes. FEBS Lett (2011) 0.75