☆ 4.8 Article

Peroxo-Diiron(III/III) as the Reactive Intermediate for N-Hydroxylation Reactions in the Multidomain Metalloenzyme SznF: Evidence from Molecular Dynamics and Quantum Mechanical/ Molecular Mechanical Calculations

ACS CATALYSIS (2023)

相关参考文献

注意：仅列出部分参考文献，下载原文获取全部文献信息。

Article Chemistry, Physical

P-Stereogenic Ir-MaxPHOX: A Step toward Privileged Catalysts for Asymmetric Hydrogenation of Nonchelating Olefins

Maria Biosca et al.

Summary: Ir-MaxPHOX-type catalysts exhibit high catalytic performance in the hydrogenation of a wide range of nonchelating olefins with different geometries, substitution patterns, and degrees of functionalization. These air-stable and readily available catalysts have been successfully used in the asymmetric hydrogenation of di-, tri-, and tetrasubstituted olefins (ee ' s up to 9996). The combination of theoretical calculations and deuterium labeling experiments has revealed the factors responsible for the observed enantioselectivity, allowing for the rationalization of suitable substrates for these Ircatalysts.

ACS CATALYSIS (2023)

添加到收藏夹

Article Chemistry, Multidisciplinary

Identification of Cyclopropane Formation in the Biosyntheses of Hormaomycins and Belactosins: Sequential Nitration and Cyclopropanation by Metalloenzymes

Xiaojun Li et al.

Summary: The study identified the biosynthetic pathways of peptide natural products Hormaomycins and Belactosins, revealing a novel pathway for cyclopropane ring construction and exemplifying new chemistry involving metalloenzymes in natural product biosynthesis.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2022)

添加到收藏夹

Article Chemistry, Multidisciplinary

Synthesis of Axially Chiral N-Arylindoles via Atroposelective Cyclization of Ynamides Catalyzed by Chiral Bronsted Acids

Ze-Shu Wang et al.

Summary: In recent years, there has been significant attention on the asymmetric catalysis of ynamides, with most reactions focused on central chirality. However, the synthesis of axially chiral compounds from ynamides has been limited to noble-metal catalysis. This study presents a metal-free protocol for the construction of axially chiral N-heterocycles from ynamides using chiral Bronsted acid-catalyzed 5-endo-dig cyclization. The method allows for the practical and atom-economical synthesis of valuable N-arylindoles with excellent enantioselectivities, and the resulting axially chiral N-arylindole skeletons can be employed in asymmetric catalysis.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2022)

添加到收藏夹

Article Biochemistry & Molecular Biology

Substrate-Triggered μ-Peroxodiiron(III) Intermediate in the 4-Chloro-L-Lysine-Fragmenting Heme-Oxygenase-like Diiron Oxidase (HDO) BesC: Substrate Dissociation from, and C4 Targeting by, the Intermediate

Molly J. McBride et al.

Summary: A newly discovered enzyme BesC from Streptomyces cattleya has been found to catalyze the biosynthesis of beta-ethynyl-L-serine. The enzyme can fragment 4-chloro-L-lysine and L-lysine itself, and the degradation of the intermediate formed during the reaction is influenced by the presence of different analogues. The study also suggests that hydrogen atom extraction plays a role in olefin formation.

BIOCHEMISTRY (2022)

添加到收藏夹

Article Chemistry, Multidisciplinary

QM/MM Calculations Suggest Concerted O-O Bond Cleavage and Substrate Oxidation by Nonheme Diiron Toluene/o-Xylene Monooxygenase

Tai-Ping Zhou et al.

Summary: This study investigated the reaction mechanism of the nonheme diiron toluene/o-xylene monooxygenase (ToMO) through calculations. The findings suggest that the peroxodiferric species plays a crucial role as the reactive intermediate, and the formation of the phenol product is facile. The first step of the ortho-hydroxylation reaction was determined to be rate-limiting.

CHEMISTRY-AN ASIAN JOURNAL (2022)

添加到收藏夹

Article Chemistry, Multidisciplinary

Software update: The ORCA program system-Version 5.0

Frank Neese

Summary: The latest version 5.0 of the ORCA quantum chemistry program suite represents a significant improvement in performance, numerical robustness, functionality, and user friendliness.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2022)

添加到收藏夹

Review Chemistry, Multidisciplinary

How Do Metalloproteins Tame the Fenton Reaction and Utilize •OH Radicals in Constructive Manners?

Binju Wang et al.

Summary: This Account describes how nature controls the Fenton-type reaction of hydrogen peroxide and utilizes it for various oxidative transformations in metalloenzymes. The protein environment plays a crucial role in constraining and directing the ·OH radical, which is generated from O-O homolysis of hydrogen peroxide, to perform useful oxidative transformations. The presence or absence of substrates and the specific protein environment greatly influence the activation of hydrogen peroxide.

ACCOUNTS OF CHEMICAL RESEARCH (2022)

添加到收藏夹

Article Chemistry, Physical

Unusual Dioxygen-Dependent Reactions Catalyzed by Nonheme Iron Enzymes in Natural Product Biosynthesis

Richiro Ushimaru et al.

Summary: This review summarizes recent discoveries that have significantly expanded our understanding of unusual nonheme iron enzyme catalysis in natural product biosynthesis.

ACS CATALYSIS (2022)

添加到收藏夹

Article Chemistry, Multidisciplinary

C(sp3)-H Hydroxylation in Diiron β-Hydroxylase CmlA Transpires by Amine-Assisted O2 Activation Avoiding Fe2IVO2 Species

Jiarui Lu et al.

Summary: Through QM/MM modeling, it was discovered that C(sp(3))-H beta-hydroxylation in the diiron hydroxylase CmlA occurs through traceless amine-assisted O-2 activation. This unique mode of O-2 activation generates a diferric (Fe2O2)-O-III species instead of the conventional diferryl (Fe22O2)-O-IV species, resulting in a different C(sp(3))-H hydroxylation mechanism compared to other diiron hydroxylases. This substrate-modulated O-2 activation in CmlA has significant implications for understanding the mechanism of other diiron hydroxylases with similar amine groups adjacent to C-H bonds. Furthermore, the adapted coordination environment of the diiron cofactor upon O-2 binding in CmlA opens up possibilities for O-2 activation in non-heme diiron enzymes.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2022)

添加到收藏夹

Article Chemistry, Multidisciplinary

Coordination Switch Drives Selective C-S Bond Formation by the Non-Heme Sulfoxide Synthases

Peng Wu et al.

Summary: A coordination switch of the sulfoxide intermediate is involved in the catalysis of non-heme iron EgtB, driven by S/pi electrostatic interactions, which efficiently promotes selective C-S bond formation.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2022)

添加到收藏夹

Article Chemistry, Multidisciplinary

Enzymatic Control over Reactive Intermediates Enables Direct Oxidation of Alkenes to Carbonyls by a P450 Iron-Oxo Species

Jordi Soler et al.

Summary: A new enzyme called aMOx has been evolved in the laboratory, which can efficiently and selectively oxidize styrenes to their corresponding aldehydes. This study combines computational modeling and mechanistic experiments to reveal the molecular basis behind the selectivity achieved by aMOx. The results show that the enzyme controls the accessible conformations of the covalent radical intermediate, disfavoring epoxidation and promoting the formation of a carbocation intermediate that generates the desired aldehyde product.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2022)

添加到收藏夹

Article Multidisciplinary Sciences

Structure and assembly of the diiron cofactor in the heme-oxygenase-like domain of the N-nitrosourea-producing enzyme SznF

Molly J. McBride et al.

Summary: The study identified the crucial role of SznF in the biosynthesis of streptozotocin, revealing the binding of two iron cofactors and addressing previous uncertainties about the cofactors. During the cofactor (dis)assembly process, dynamic changes in the core helix were observed, and an unexpected glutamate ligand was found to be involved.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

BesC Initiates C-C Cleavage through a Substrate-Triggered and Reactive Diferric-Peroxo Intermediate

Olivia M. Manley et al.

Summary: BesC is a member of an emerging family of diiron enzymes that catalyze an unusual type of carbon-carbon cleavage reaction. It activates O-2 in a substrate-gated manner to generate a diferric-peroxo intermediate, initiating a unique reaction trajectory by cleaving the C4-H bond as the rate-limiting step in a single turnover reaction.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

Stereodivergent Nitrocyclopropane Formation during Biosynthesis of Belactosins and Hormaomycins

Shotaro Shimo et al.

Summary: This study demonstrates that BelK and HrmI enzymes catalyze the N-oxygenation of L-lysine to generate 6-nitronorleucine, which is then cyclized by BelL and HrmJ enzymes to form the nitrocyclopropane ring with stereochemistry found in natural products. The study also reveals the inversion and retention of the configuration at C4 during the BelL and HrmJ reactions, providing insight into the unique strategy for stereocontrolled cyclopropane synthesis in nature.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

Selectivity in organocatalysis-From qualitative to quantitative predictive models

Alistair J. Sterling et al.

Summary: Recent advancements in experimental and computational techniques have revolutionized the field of chemistry, allowing for the development of predictive models to guide catalyst design. The field of organocatalysis faces challenges and promising future directions, with the combination of traditional physical organic chemistry tools and machine learning models providing a powerful approach for deeper understanding and enhanced predictive capabilities.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2021)

添加到收藏夹

Article Chemistry, Physical

Spin-Regulated Inner-Sphere Electron Transfer Enables Efficient O-O Bond Activation in Nonheme Diiron Monooxygenase MIOX

Jia Liu et al.

Summary: The study demonstrates a spin-regulated inner-sphere electron transfer mechanism involved in catalytic reactions of MIOX, leading to the formation of an unprecedented Fe2(III)Fe1(II)-peroxyhemiketal intermediate responsible for reductive O-O cleavage. The cooperation of both Fe sites in O-2 activation in MIOX is well regulated by the spin-dependent inner-sphere electron transfer, which may have significant implications on other related nonheme diiron monooxygenases.

ACS CATALYSIS (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

Spin-Regulated Electron Transfer and Exchange-Enhanced Reactivity in Fe4S4-Mediated Redox Reaction of the Dph2 Enzyme During the Biosynthesis of Diphthamide

Jianqiang Feng et al.

Summary: By using MD simulations and QM/MM calculations, the electronic state-dependent reactivity of the [4Fe-4S] cluster in the enzyme Dph2 involved in diphthamide biosynthesis was unveiled. The reactivity of the S-C-(gamma) bond cleavage is highly influenced by the net spin of Fe4 atom ligated to SAM, resulting in exchange-enhanced reaction in the lower-energy group compared to the higher-energy group. This spin-regulated electron transfer provides mechanistic insights into the reactivities of [4Fe-4S] cluster in RS enzymes.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2021)

添加到收藏夹

Article Chemistry, Physical

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

Thomas D. Kuehne et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Physical

Modeling Enzymatic Enantioselectivity using Quantum Chemical Methodology

Xiang Sheng et al.

ACS CATALYSIS (2020)

添加到收藏夹

Article Chemistry, Multidisciplinary

Proton-Electron Transfer to the Active Site Is Essential for the Reaction Mechanism of Soluble Δ9-Desaturase

Daniel Bim et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)

添加到收藏夹

Article Biochemistry & Molecular Biology

Structural Studies of the Methylosinus trichosporium OB3b Soluble Methane Monooxygenase Hydroxylase and Regulatory Component Complex Reveal a Transient Substrate Tunnel

Jason C. Jones et al.

BIOCHEMISTRY (2020)

添加到收藏夹

Article Chemistry, Physical

The ORCA quantum chemistry program package

Frank Neese et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Multidisciplinary

A Peroxodiiron(III/III) Intermediate Mediating Both N-Hydroxylation Steps in Biosynthesis of the N-Nitrosourea Pharmacophore of Streptozotocin by the Multi-domain Metalloenzyme SznF

Molly J. McBride et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)

添加到收藏夹

Article Chemistry, Multidisciplinary

High-Resolution XFEL Structure of the Soluble Methane Monooxygenase Hydroxylase Complex with its Regulatory Component at Ambient Temperature in Two Oxidation States

Vivek Srinivas et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)

添加到收藏夹

Editorial Material Multidisciplinary Sciences

A few basic concepts in electrochemical carbon dioxide reduction

Karen Chan

NATURE COMMUNICATIONS (2020)

添加到收藏夹

Article Chemistry, Multidisciplinary

Origin of Nitric Oxide Reduction Activity in Flavo-Diiron NO Reductase: Key Roles of the Second Coordination Sphere

Jiarui Lu et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2019)

添加到收藏夹

Article Multidisciplinary Sciences

An N-nitrosating metalloenzyme constructs the pharmacophore of streptozotocin

Tai L. Ng et al.

NATURE (2019)

添加到收藏夹

Article Chemistry, Multidisciplinary

Oxidative Decarboxylase UndA Utilizes a Dinuclear Iron Cofactor

Olivia M. Manley et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)

添加到收藏夹

Article Chemistry, Multidisciplinary

In vitro Reconstitution of the Biosynthetic Pathway to the Nitroimidazole Antibiotic Azomycin

Jason B. Hedges et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2019)

添加到收藏夹

Article Chemistry, Multidisciplinary

Characterization and Crystal Structure of a Nonheme Diiron Monooxygenase Involved in Platensimycin and Platencin Biosynthesis

Liao-Bin Dong et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)

添加到收藏夹

Article Chemistry, Multidisciplinary

Substrate-Triggered Formation of a Peroxo-Fe2(III/III) Intermediate during Fatty Acid Decarboxylation by UndA

Bo Zhang et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)

添加到收藏夹

Review Biochemistry & Molecular Biology

Soluble Methane Monooxygenase

Rahul Banerjee et al.

ANNUAL REVIEW OF BIOCHEMISTRY, VOL 88 (2019)

添加到收藏夹

Article Multidisciplinary Sciences

MMOD-induced structural changes of hydroxylase in soluble methane monooxygenase

Hanseong Kim et al.

SCIENCE ADVANCES (2019)

添加到收藏夹

Article Chemistry, Physical

Mechanism of the Dinuclear Iron Enzyme p-Aminobenzoate N-oxygenase from Density Functional Calculations

Wen-Jie Wei et al.

CHEMCATCHEM (2019)

添加到收藏夹

Review Biochemistry & Molecular Biology

Diiron monooxygenases in natural product biosynthesis

Anna J. Komor et al.

NATURAL PRODUCT REPORTS (2018)

添加到收藏夹

Article Multidisciplinary Sciences

Selective formation of gamma-lactams via C-H amidation enabled by tailored iridium catalysts

Seung Youn Hong et al.

SCIENCE (2018)

添加到收藏夹

Article Chemistry, Multidisciplinary

Convergent Theoretical Prediction of Reactive Oxidant Structures in Diiron Arylamine Oxygenases AurF and Cmll: Peroxo or Hydroperoxo?

Chao Wang et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)

添加到收藏夹

Article Chemistry, Multidisciplinary

Peroxide Activation for Electrophilic Reactivity by the Binuclear Non-heme Iron Enzyme AurF

Kiyoung Park et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)

添加到收藏夹

Article Chemistry, Multidisciplinary

High-Energy-Resolution Fluorescence-Detected X-ray Absorption of the Q Intermediate of Soluble Methane Monooxygenase

Rebeca G. Castillo et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)

添加到收藏夹

Article Chemistry, Multidisciplinary

Unprecedented (μ-1,1-Peroxo)diferric Structure for the Ambiphilic Orange Peroxo Intermediate of the Nonheme N-Oxygenase Cmll

Andrew J. Jasniewski et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)

添加到收藏夹

Article Multidisciplinary Sciences

Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics

Ying Wang et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2017)

添加到收藏夹

Article Biochemistry & Molecular Biology

CmII N-Oxygenase Catalyzes the Final Three Steps in Chloramphenicol Biosynthesis without Dissociation of Intermediates

Anna J. Komor et al.

BIOCHEMISTRY (2017)

添加到收藏夹

Review Chemistry, Multidisciplinary

Metal Ion Modeling Using Classical Mechanics

Pengfei Li et al.

CHEMICAL REVIEWS (2017)

添加到收藏夹

Article Biochemistry & Molecular Biology

Crystal structure of CmlI, the arylamine oxygenase from the chloramphenicol biosynthetic pathway

Cory J. Knoot et al.

JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY (2016)

添加到收藏夹

Article Chemistry, Medicinal

MCPB.py: A Python Based Metal Center Parameter Builder

Pengfei Li et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2016)

添加到收藏夹

Article Chemistry, Multidisciplinary

Mechanism for Six-Electron Aryl-N-Oxygenation by the Non-Heme Diiron Enzyme CmII

Anna J. Komor et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)

添加到收藏夹

Article Chemistry, Multidisciplinary

Emergence of Function in P450-Proteins: A Combined Quantum Mechanical/Molecular Mechanical and Molecular Dynamics Study of the Reactive Species in the H2O2-Dependent Cytochrome P450SPα and Its Regio- and Enantioselective Hydroxylation of Fatty Acids

Rajeev Ramanan et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)

添加到收藏夹

Article Chemistry, Multidisciplinary

Pathways for Arene Oxidation in Non-Heme Diiron Enzymes: Lessons from Computational Studies on Benzoyl Coenzyme A Epoxidase

Tibor Andras Rokob

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)

添加到收藏夹

Article Chemistry, Physical

ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

James A. Maier et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

添加到收藏夹

Article Chemistry, Multidisciplinary

Single Turnover Reveals Oxygenated Intermediates in Toluene/o-Xylene Monooxygenase in the Presence of the Native Redox Partners

Alexandria Deliz Liang et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2015)

添加到收藏夹

Article Chemistry, Multidisciplinary

An Unusual Peroxo Intermediate of the Arylamine Oxygenase of the Chloramphenicol Biosynthetic Pathway

Thomas M. Makris et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2015)

添加到收藏夹

Article Multidisciplinary Sciences

Structure of the key species in the enzymatic oxidation of methane to methanol

Rahul Banerjee et al.

NATURE (2015)

添加到收藏夹

Article Chemistry, Multidisciplinary

Mechanism and selectivity of the dinuclear iron benzoyl-coenzyme A epoxidase BoxB

Rong-Zhen Liao et al.

CHEMICAL SCIENCE (2015)

添加到收藏夹

Article Multidisciplinary Sciences

Streptozocin-Based Chemotherapy in Patients with Advanced Neuroendocrine Neoplasms - Predictive and Prognostic Markers for Treatment Stratification

Sebastian Krug et al.

PLOS ONE (2015)

添加到收藏夹

Article Chemistry, Multidisciplinary

Reactivity of the Binuclear Non-Heme Iron Active Site of Δ9 Desaturase Studied by Large-Scale Multireference Ab Initio Calculations

Jakub Chalupsky et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014)

添加到收藏夹

Article Chemistry, Multidisciplinary

Electron Transfer Control in Soluble Methane Monooxygenase

Weixue Wang et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014)

添加到收藏夹

Article Multidisciplinary Sciences

Microbial biosynthesis of medium-chain 1-alkenes by a nonheme iron oxidase

Zhe Rui et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2014)

添加到收藏夹

Article Multidisciplinary Sciences

Assessing the reliability of calculated catalytic ammonia synthesis rates

Andrew J. Medford et al.

SCIENCE (2014)

添加到收藏夹

Article Chemistry, Multidisciplinary

ChemShell-a modular software package for QM/MM simulations

Sebastian Metz et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)

添加到收藏夹

Article Chemistry, Inorganic & Nuclear

Structural and Spectroscopic Properties of the Peroxodiferric Intermediate of Ricinus communis Soluble Δ9 Desaturase

Martin Srnec et al.

INORGANIC CHEMISTRY (2012)

添加到收藏夹

Article Chemistry, Multidisciplinary

The ORCA program system

Frank Neese

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

添加到收藏夹

Review Chemistry, Multidisciplinary

Dioxygen Activation in Soluble Methane Monooxygenase

Christine E. Tinberg et al.

ACCOUNTS OF CHEMICAL RESEARCH (2011)

添加到收藏夹

Article Biochemistry & Molecular Biology

Structure and Mechanism of the Diiron Benzoyl-Coenzyme A Epoxidase BoxB

Liv J. Rather et al.

JOURNAL OF BIOLOGICAL CHEMISTRY (2011)

添加到收藏夹

Article Chemistry, Physical

Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and Rationalization of pKa Values

Chresten R. Sondergaard et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

添加到收藏夹

Article Chemistry, Multidisciplinary

Effect of the Damping Function in Dispersion Corrected Density Functional Theory

Stefan Grimme et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

添加到收藏夹

Article Chemistry, Physical

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Stefan Grimme et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

添加到收藏夹

Article Chemistry, Physical

Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations

Manuel Guidon et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

添加到收藏夹

Article Chemistry, Multidisciplinary

Software News and Update AutoDock Vina: Improving the Speed and Accuracy of Docking with a New Scoring Function, Efficient Optimization, and Multithreading

Oleg Trott et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2010)

添加到收藏夹

Article Chemistry, Multidisciplinary

Active Site Threonine Facilitates Proton Transfer during Dioxygen Activation at the Diiron Center of Toluene/o-Xylene Monooxygenase Hydroxylase

Woon Ju Song et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)

添加到收藏夹

Article Multidisciplinary Sciences

Four-electron oxidation of p-hydroxylaminobenzoate to p-nitrobenzoate by a peroxodiferric complex in AurF from Streptomyces thioluteus

Ning Li et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2010)

添加到收藏夹

Article Chemistry, Inorganic & Nuclear

Calibration of Modern Density Functional Theory Methods for the Prediction of 57Fe Mossbauer Isomer Shifts: Meta-GGA and Double-Hybrid Functionals

Michael Roemelt et al.

INORGANIC CHEMISTRY (2009)

添加到收藏夹

Article Chemistry, Physical

DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations

Johannes Kaestner et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2009)

添加到收藏夹

Review Chemistry, Physical

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

Aleksandr V. Marenich et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2009)

添加到收藏夹

Article Chemistry, Multidisciplinary

A Long-Lived, Substrate-Hydroxylating Peroxodiiron(III/III) Intermediate in the Amine Oxygenase, AurF, from Streptomyces thioluteus

Victoria Korneeva Korboukh et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)

添加到收藏夹

Article Biochemistry & Molecular Biology

Chemical dissection of the link between streptozotocin, O-GlcNAc, and pancreatic cell death

Shalini Pathak et al.

CHEMISTRY & BIOLOGY (2008)

添加到收藏夹

Article Chemistry, Inorganic & Nuclear

Bioinorganic Chemistry Modeled with the TPSSh Density Functional

Kasper P. Jensen

INORGANIC CHEMISTRY (2008)

添加到收藏夹

Article Multidisciplinary Sciences

In vitro reconstitution and crystal structure of p-aminobenzoate N-oxygenase (AurF) involved in aureothin biosynthesis

Yoo Seong Choi et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2008)

添加到收藏夹

Article Chemistry, Multidisciplinary

Intermediates in dioxygen activation by methane monooxygenase: A QM/MM study

David Rinaldo et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2007)

添加到收藏夹

Article Chemistry, Multidisciplinary

Semiempirical GGA-type density functional constructed with a long-range dispersion correction

Stefan Grimme

JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)

添加到收藏夹

Review Chemistry, Multidisciplinary

Correlating structure with function in bacterial multicomponent Monooxygenases and related diiron proteins

Matthew H. Sazinsky et al.

ACCOUNTS OF CHEMICAL RESEARCH (2006)

添加到收藏夹

Article Chemistry, Physical

An efficient real space multigrid OM/MM electrostatic coupling

T Laino et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)

添加到收藏夹

Article Computer Science, Interdisciplinary Applications

QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach

J VandeVondele et al.

COMPUTER PHYSICS COMMUNICATIONS (2005)

添加到收藏夹

Article Chemistry, Physical

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

F Weigend et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)

添加到收藏夹

Article Biochemistry & Molecular Biology

Crystal structure of the toluene/o-xylene monooxygenase hydroxylase from Pseudomonas stutzeri OX1 -: Insight into the substrate specificity, substrate channeling, and active site tuning of multicomponent monooxygenases

MH Sazinsky et al.

JOURNAL OF BIOLOGICAL CHEMISTRY (2004)

添加到收藏夹

Article Chemistry, Multidisciplinary

Development and testing of a general amber force field

JM Wang et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)

添加到收藏夹

Article Physics, Multidisciplinary

Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids

JM Tao et al.

PHYSICAL REVIEW LETTERS (2003)

添加到收藏夹

Review Chemistry, Physical

DL_POLY: Application to molecular simulation

W Smith et al.

MOLECULAR SIMULATION (2002)

添加到收藏夹

Article Chemistry, Physical

A Hamiltonian electrostatic coupling scheme for hybrid Car-Parrinello molecular dynamics simulations

A Laio et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

添加到收藏夹

Review Biochemistry & Molecular Biology

Quantum chemical studies of methane monooxygenase: comparision with P450

V Guallar et al.

CURRENT OPINION IN CHEMICAL BIOLOGY (2002)

添加到收藏夹

Article Chemistry, Physical

Introduction of n-electron valence states for multireference perturbation theory

C Angeli et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

添加到收藏夹

Article Chemistry, Multidisciplinary

Crystal structures of the soluble methane monooxygenase hydroxylase from Methylococcus capsulatus (Bath) demonstrating geometrical variability at the dinuclear iron active site

DA Whittington et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2001)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.