| P50 | author | Robert Paton | Q19862676 |
| P2093 | author name string | Tanos C C França | |
| | Wilian A Cortopassi | |
| | Charles E Honsby | |
| | Robert Simion | |
| P2860 | cites work | Selective inhibition of BET bromodomains | Q24301009 |
| | MolProbity: all-atom structure validation for macromolecular crystallography | Q24649111 |
| | Crystal structures of histone demethylase JMJD2A reveal basis for substrate specificity | Q27646391 |
| | Specificity and mechanism of JMJD2A, a trimethyllysine-specific histone demethylase | Q27646401 |
| | LSD2/KDM1B and Its Cofactor NPAC/GLYR1 Endow a Structural and Molecular Model for Regulation of H3K4 Demethylation | Q27675574 |
| | Chromatin modifications and their function | Q27861067 |
| | Inhibition of 2-oxoglutarate dependent oxygenases | Q28306956 |
| | Amine oxidation mediated by lysine-specific demethylase 1: quantum mechanics/molecular mechanics insights into mechanism and role of lysine 661. | Q47675655 |
| | Invited award contribution for ACS Award in Inorganic Chemistry. Geometric and electronic structure contributions to function in bioinorganic chemistry: active sites in non-heme iron enzymes | Q48367790 |
| | Effects of Dispersion in Density Functional Based Quantum Mechanical/Molecular Mechanical Calculations on Cytochrome P450 Catalyzed Reactions | Q49050808 |
| | The effects of protein environment and dispersion on the formation of ferric-superoxide species in myo-inositol oxygenase (MIOX): a combined ONIOM(DFT:MM) and energy decomposition analysis. | Q51533945 |
| | Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM. | Q51630551 |
| | A DFT study of nucleobase dealkylation by the DNA repair enzyme AlkB. | Q51741033 |
| | A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules | Q55918670 |
| | Computational Chemistry | Q55954532 |
| | Accurate Spin-State Energies for Iron Complexes | Q56880689 |
| | Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model | Q56885205 |
| | Molecular dynamics with coupling to an external bath | Q57569060 |
| | Accurate Modeling of Spin-State Energetics in Spin-Crossover Systems with Modern Density Functional Theory | Q58009874 |
| | Analysis of Reaction Channels for Alkane Hydroxylation by Nonheme Iron(IV)-Oxo Complexes | Q58009878 |
| | Predicting where small molecules bind at protein-protein interfaces | Q28487751 |
| | The histone trimethyllysine demethylase JMJD2A promotes cardiac hypertrophy in response to hypertrophic stimuli in mice | Q28505300 |
| | Histone demethylase JHDM2A is critical for Tnp1 and Prm1 transcription and spermatogenesis | Q28509478 |
| | Development and testing of a general amber force field | Q29547642 |
| | Solvent-accessible surfaces of proteins and nucleic acids | Q29614464 |
| | A fast SHAKE algorithm to solve distance constraint equations for small molecules in molecular dynamics simulations | Q30040038 |
| | Synthesis, Physicochemical Studies, Molecular Dynamics Simulations, and Metal-Ion-Dependent Antiproliferative and Antiangiogenic Properties of Cone ICL670-Substituted Calix[4]arenes | Q30615373 |
| | Recovery of the poisoned topoisomerase II for DNA religation: coordinated motion of the cleavage core revealed with the microsecond atomistic simulation. | Q30661486 |
| | R.E.D. Server: a web service for deriving RESP and ESP charges and building force field libraries for new molecules and molecular fragments | Q31014950 |
| | Quantum mechanically derived AMBER-compatible heme parameters for various states of the cytochrome P450 catalytic cycle | Q31035806 |
| | The Protein Data Bank. A computer-based archival file for macromolecular structures | Q33464259 |
| | Matrix metalloproteinase 2 inhibition: combined quantum mechanics and molecular mechanics studies of the inhibition mechanism of (4-phenoxyphenylsulfonyl)methylthiirane and its oxirane analogue. | Q33638905 |
| | Jumonji domain containing 1A is a novel prognostic marker for colorectal cancer: in vivo identification from hypoxic tumor cells | Q33686615 |
| | A comparative molecular dynamics study of methylation state specificity of JMJD2A. | Q34023867 |
| | Reversible dioxygen binding to hemerythrin | Q34186020 |
| | Pan-histone demethylase inhibitors simultaneously targeting Jumonji C and lysine-specific demethylases display high anticancer activities. | Q34391011 |
| | Structural studies on 2-oxoglutarate oxygenases and related double-stranded beta-helix fold proteins | Q34499116 |
| | Structural insights into histone demethylation by JMJD2 family members. | Q34522310 |
| | Mutational analysis of the high-affinity zinc binding site validates a refined human dopamine transporter homology model | Q34597890 |
| | Non-heme iron enzymes: contrasts to heme catalysis | Q34914114 |
| | Small molecule inhibitors of bromodomain-acetyl-lysine interactions | Q35535791 |
| | A cell-permeable ester derivative of the JmjC histone demethylase inhibitor IOX1 | Q35854599 |
| | Understanding the structural and dynamic consequences of DNA epigenetic modifications: computational insights into cytosine methylation and hydroxymethylation | Q36213675 |
| | AlkB dioxygenase preferentially repairs protonated substrates: specificity against exocyclic adducts and molecular mechanism of action | Q36508674 |
| | Chemical mechanisms of histone lysine and arginine modifications | Q37097824 |
| | Quantum mechanical calculations suggest that lytic polysaccharide monooxygenases use a copper-oxyl, oxygen-rebound mechanism | Q37475167 |
| | Quantum mechanics/molecular mechanics study on the oxygen binding and substrate hydroxylation step in AlkB repair enzymes | Q37715556 |
| | Mechanisms of human histone and nucleic acid demethylases | Q38051870 |
| | Quantum chemical studies of mechanisms for metalloenzymes. | Q38177326 |
| | Electronic structure analysis of the oxygen-activation mechanism by Fe(II)- and α-ketoglutarate (αKG)-dependent dioxygenases | Q38287167 |
| | Activation of α-keto acid-dependent dioxygenases: application of an {FeNO}7/{FeO2}8 methodology for characterizing the initial steps of O2 activation | Q39016426 |
| | Quantum mechanics/molecular mechanics modeling of regioselectivity of drug metabolism in cytochrome P450 2C9. | Q41411804 |
| | Cryoreduction of the NO-adduct of taurine:alpha-ketoglutarate dioxygenase (TauD) yields an elusive {FeNO}(8) species | Q41969942 |
| | Is JmjC oxygenase catalysis limited to demethylation? | Q42681365 |
| | A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu | Q43084146 |
| | A series of potent CREBBP bromodomain ligands reveals an induced-fit pocket stabilized by a cation-π interaction | Q43110873 |
| | Supramolecular binding thermodynamics by dispersion-corrected density functional theory | Q43733921 |
| | Quantum chemical studies of redox-active enzymes | Q44607201 |
| | A theoretical study on the binding of O(2), NO and CO to heme proteins | Q46423144 |
| P433 | issue | 52 | |
| P407 | language of work or name | English | Q1860 |
| P304 | page(s) | 18983-18992 | |
| P577 | publication date | 2015-11-18 | |
| P1433 | published in | Chemistry—A European Journal | Q898737 |
| P1476 | title | Dioxygen Binding in the Active Site of Histone Demethylase JMJD2A and the Role of the Protein Environment. | |
| P478 | volume | 21 | |