刘永军

2026

d-Band Center Tuning of Isolated Bimetallic Sites for Synergistic Catalytic Abatement of N2O and NO.

ACS Applied Materials and Interfaces

DOI

2026

d-Orbital reconstruction activates structural hydroxyls in Cu3V2O7(OH)0.5 for low-temperature CO oxidation

Journal of Catalysis

DOI

2026

Engineering the Interfacial Electron Interaction of Co3O4/CeO2 Heterostructure for Robust CO-SCR in Oxygen-Rich Conditions

Applied Catalysis A: General

DOI

2026

Spatial decoupling and electronic synergy in a core–shell CuVOx@TiO2 catalyst for cooperative CO and NOx elimination

Fuel

DOI

2026

Mechanistic Elucidation of BBOX-Catalyzed Hydroxylation and THP-Induced Oxidative Rearrangement via QM/MM Calculations

Molecules

DOI

2026

How the Diiron Cofactor in HDO Enzymes Collaboratively Promotes the Complex Oxidative Rearrangement via Multistep H/H+ Transfer: The Mechanism of AetD-Catalyzed Nitrile Synthesis

ACS Catalysis

DOI

2026

Mechanism of Peroxide-Dependent Heme-Lysine Cross-Link Formation in Cytochrome P460 from N. europaea : Cpd I-Triggered meso -Carbon Hydroxylation and C–N Bond Formation

Inorganic Chemistry

DOI

2026

Computational Insights into the N-Migration and Oxidative Rearrangement Involved in the N -Nitrosourea Formation Catalyzed by the Cupin Domain of Multidomain Metalloenzyme SznF

Journal of Chemical Information and Modeling

DOI

2026

Computational insights into the hydroxylation mechanism of toluene catalyzed by non-heme diiron toluene 4-monooxygenase (T4moH)

Physical Chemistry Chemical Physics

DOI

2026

Fe(III)–Superoxo σ-Addition and PCET-Driven L-DOPA 4,5-Cleavage by the Nonheme Enzyme Bv DOD in the Biosynthesis Pathway of Betalamic Acid

Inorganic Chemistry

DOI

2026

Catalytic Mechanism of γ-Elimination and Michael Addition Catalyzed by Pyridoxal-5′-Phosphate-Dependent γ-Substitution Enzyme Fub7 Involved in the Biosynthesis of 5-Alkyl-pipecolic Acid

Journal of Chemical Information and Modeling

DOI

2025

Dynamic Tuning of Oxygen Vacancies in Mn-Ce Catalysts via the Electron Complementary Effect for Enhanced Reduction of NO by CO.

ACS Applied Materials and Interfaces

DOI

2025

Mechanism of Copper Vanadate Catalysts for Promoting CO Catalytic Oxidation Activity and SO2 Tolerance

Industrial & Engineering Chemistry Research

DOI

2025

Synergistic Fe sites and Brønsted acid in Fe/ZSM-5 for methane to acetic acid using a continuous trickle-bed reactor at low-temperature

Applied Catalysis A: General

DOI

2025

Unveiling Lattice Oxygen Activation Effects Induced by Precursor Anion Variation for Toluene Oxidation over Cu/α-MnO2

Journal of Environmental Chemical Engineering

DOI

2025

Mechanistic Insights into the Dioxygen Activation and Hydroxylation of Aliphatic C–H Bonds Catalyzed by the Heterobimetallic Manganese–Iron Hydroxylase AibH1H2 from Rhodococcus wratislaviensis

Journal of Chemical Information and Modeling

DOI

2025

Activation and Hydroxylation Mechanism of Aromatic C–H and C–F of 3-Fluoro- l -tyrosine Catalyzed by the Heme-Dependent Tyrosine Hydroxylase

Journal of Chemical Information and Modeling

DOI

2025

Mechanistic Investigation on the C–C Bond Cleavage of α-Hydroxy Ketone Catalyzed by Engineering P450 Monooxygenase Enzyme F182L-CYP199A4

Inorganic Chemistry

DOI

2025

The reaction mechanism of intramolecular C–C coupling catalyzed by the non-heme deoxypodophyllotoxin synthase

Physical Chemistry Chemical Physics

DOI

2024

H2S、HCN、PH3在FeO（100）表面吸附的密度泛函理论研究

《原子与分子物理学报》

2024

Low-Temperature Thermocatalytic Coupling of CH4 and CO2 to Ethanol over Zn–Ce/ZSM-5 by a Stepwise Technique

ACS Catalysis

DOI

2024

Direct coupling of CH4 and CO2 into acetic acid over CuPdO2/Al2O3 in the presence of H2O2

Journal of the Energy Institute

DOI

2024

Unraveling the roles of Cu0 and Cu+ in CuZnAl catalyst for CO hydrogenation to higher alcohols

International journal of hydrogen energy

DOI

2024

Computational Insights into the Non-Heme Diiron Alkane Monooxygenase Enzyme AlkB: Electronic Structures, Dioxygen Activation, and Hydroxylation Mechanism of Liquid Alkanes

Inorganic Chemistry

DOI

2024

Chemoenzymatic Synthesis of Fluorinated Mycocyclosin Enabled by the Engineered Cytochrome P450-Catalyzed Biaryl Coupling Reaction

Journal of the American Chemical Society

DOI

2024

Computational Insights into the Intramolecular Aromatic C–C Coupling Catalyzed by the Cytochrome P450 Enzyme CYP121 from Mycobacterium tuberculosis

Inorganic Chemistry

DOI

2024

Computational Insights into the Catalysis of the pH Dependence of Bromite Decomposition Catalyzed by Chlorite Dismutase from Dechloromonas aromatica (DaCld)

Inorganic Chemistry

DOI

2024

Multiscale Study on the Intramolecular C–S Bond Formation Catalyzed by P450 Monooxygenase CxnD Involved in the Biosynthesis of Chuangxinmycin: The Critical Roles of Noncrystal Water Molecule and Conformational Change

Inorganic Chemistry

DOI

2024

Computational insights into the binding modes, keto–enol tautomerization and stereo-electronically controlled decarboxylation of oxaloacetate in the active site of macrophomate synthase

Physical Chemistry Chemical Physics

DOI

2023

Exploring the Substrate-Assisted Dehydration of Chorismate Catalyzed by Dehydratase MqnA from QM/MM Calculations: The Role of Pocket Residues and the Hydrolysis Mechanism of N17D Mutant

Journal of Chemical Information and Modeling

DOI

2023

Direct Electrophilic Attack of Compound I on the Indole Ring in the Peroxygenase Mechanism of Dehaloperoxidase DHP B in Degrading Haloindole: Electron Transfer Promotes the Reaction

Inorganic Chemistry

DOI

2023

Computational Study of the Fe(II) and α-Ketoglutarate-Dependent Aryloxyalkanoate Dioxygenase (AAD-1) in the Degradation of the Herbicide 2,4-Dichlorophenoxyacetic Acid

Journal of Chemical Information and Modeling

DOI

2023

Catalytic Mechanism of Pyridoxal 5′-Phosphate-Dependent Aminodeoxychorismate Lyase: A Computational QM/MM Study

Journal of Chemical Information and Modeling

DOI

2022

Dioxygen Activation and Nδ,Nε-Dihydroxylation Mechanism Involved in the Formation of N-Nitrosourea Pharmacophore in Streptozotocin Catalyzed by Nonheme Diiron Enzyme SznF

Inorganic Chemistry

DOI

2022

Mechanistic Insights into the Anaerobic Degradation of Globally Abundant Dihydroxypropanesulfonate Catalyzed by the DHPS-Sulfolyase (HpsG)

Journal of Chemical Information and Modeling

DOI

2022

Computational Study of the Peroxygenase Mechanism Catalyzed by Hemoglobin Dehaloperoxidase Involved in the Degradation of Chlorophenols

Inorganic Chemistry

DOI

2022

Mechanistic Insights into Pyridine Ring Degradation Catalyzed by 2,5-Dihydroxypyridine Dioxygenase NicX

Inorganic Chemistry

DOI

2022

Mechanism of Sugar Ring Contraction and Closure Catalyzed by UDP- d -apiose/UDP- d -xylose Synthase (UAXS)

Journal of Chemical Information and Modeling

DOI

2021

人工设计逆醛缩酶RA95.5-8F催化β-羟基酮C—C裂解的理论研究

《高等学校化学学报》

2021

Computational Study of the C5-Hydroxylation Mechanism Catalyzed by the Diiron Monooxygenase PtmU3 as Part of the Platensimycin Biosynthesis

Inorganic Chemistry

DOI

2021

Tyrosyl Radical-Mediated Sequential Oxidative Decarboxylation of Coproporphyrinogen III through PCET: Theoretical Insights into the Mechanism of Coproheme Decarboxylase ChdC

Inorganic Chemistry

DOI

2021

Mechanistic Insights into the P450 TleB-Catalyzed Unusual Intramolecular C–N Bond Formation Involved in the Biosynthesis of Indolactam V

Journal of Chemical Information and Modeling

DOI

2021

Inactivation Mechanism of Neuronal Nitric Oxide Synthase by (S)-2-Amino-5-(2-(methylthio)acetimidamido)pentanoic Acid: Chemical Conversion of the Inactivator in the Active Site

Inorganic Chemistry

DOI

2021

Formation Mechanism of Cofactor Cys–Tyr in the Cysteine Dioxygenases (CDO and F2-CDO) and Its Influence on Catalysis: A QM/MM Study

Inorganic Chemistry

DOI

2020

Mechanistic Insights into the Oxidative Rearrangement Catalyzed by the Unprecedented Dioxygenase ChaP Involved in Chartreusin Biosynthesis

Inorganic Chemistry

DOI

2020

Mechanistic Insights into the Oxidative Ring Expansion from Penicillin N to Deacetoxycephalosporin C Catalyzed by a Nonheme Iron(II) and α-KG-Dependent Oxygenase

Inorganic Chemistry

DOI

2020

Mechanical Insights into the Enzymatic Cleavage of Double C–C Bond in Poly(cis-1,4-isoprene) by the Latex Clearing Protein

Inorganic Chemistry

DOI

2020

The Retaining Mechanism of Xylose Transfer Catalyzed by Xyloside α-1,3-Xylosyltransferase (XXYLT1): a Quantum Mechanics/Molecular Mechanics Study

Journal of Chemical Information and Modeling

DOI

2020

Mechanistic Investigation of Isonitrile Formation Catalyzed by the Nonheme Iron/α-KG-Dependent Decarboxylase (ScoE)

ACS Catalysis

DOI

2020

Theoretical Study of Iron Porphyrin Nitrene: Formation Mechanism, Electronic Nature, and Intermolecular C–H Amination

Inorganic Chemistry

DOI

2019

Mechanism of Uncoupled Carbocyclization and Epimerization Catalyzed by Two Non-Heme Iron/α-Ketoglutarate Dependent Enzymes

Journal of Chemical Information and Modeling

DOI

2019

Insights into the Mechanism and Enantioselectivity in the Biosynthesis of Ergot Alkaloid Cycloclavine Catalyzed by Aj_EasH from Aspergillus japonicus

Inorganic Chemistry

DOI

2019

The charge regulation of electronic structure and optical properties of graphitic carbon nitride under strain

RSC Advances

DOI

2019

Catalytic mechanism of the PrhA (V150L/A232S) double mutant involved in the fungal meroterpenoid biosynthetic pathway: a QM/MM study

Physical Chemistry Chemical Physics

DOI

2019

Mechanism of fatty acid decarboxylation catalyzed by a non-heme iron oxidase (UndA): a QM/MM study

Organic & Biomolecular Chemistry

DOI

2019

Conversion mechanism of enoyl thioesters into acyl thioesters catalyzed by 2-enoyl-thioester reductases from Candida Tropicalis

Physical Chemistry Chemical Physics

DOI

2019

Computational evidence for the importance of lysine carboxylation in the reaction catalyzed by carboxyl transferase domain of pyruvate carboxylase: a QM/MM study

Theoretical Chemistry Accounts

DOI

2018

铑(Ⅰ)催化烯烃碳酰化反应机理:手性聚稠环过程的对映选择性

《高等学校化学学报》

2018

Mechanical insights into the oxidative cleavage of resveratrol catalyzed by dioxygenase NOV1 from Novosphingobium aromaticivorans : confirmation of dioxygenase mechanism by QM/MM calculations

Catalysis Science & Technology

DOI

2018

Theoretical Insights into the Mechanism and Stereoselectivity of Olefin Cyclopropanation Catalyzed by Two Engineered Cytochrome P450 Enzymes

Inorganic Chemistry

DOI

2018

Oxidative Rearrangement Mechanism of Pentalenolactone F Catalyzed by Cytochrome P450 CYP161C2 (PntM)

Inorganic Chemistry

DOI

2018

Insights into the decarboxylative hydroxylation of salicylate catalyzed by the Flavin-dependent monooxygenase salicylate hydroxylase

Theoretical Chemistry Accounts

DOI

2018

Mechanism of Sulfoxidation and C–S Bond Formation Involved in the Biosynthesis of Ergothioneine Catalyzed by Ergothioneine Synthase (EgtB)

ACS Catalysis

DOI

2018

Potential application of a porous graphitic carbon nitride as an organic metal-free photocatalyst for water splitting

Diamond and Related Materials

DOI

2018

Insights into the dioxygen activation and catalytic mechanism of the nickel-containing quercetinase

Catalysis Science & Technology

DOI

2018

Protonation state and fine structure of the active site determine the reactivity of dehydratase: hydration and isomerization of β-myrcene catalyzed by linalool dehydratase/isomerase from Castellaniella defragrans

Physical Chemistry Chemical Physics

DOI

2017

Mechanistic insights into the γ-elimination reaction of l-methionine catalyzed by methionine γ-lyase (MGL)

Theoretical Chemistry Accounts

DOI

2017

A water-assisted nucleophilic mechanism utilized by BphD, the meta-cleavage product hydrolase in biphenyl degradation

Journal of Molecular Graphics and Modelling

DOI

2017

Mechanistic Insights into the Decoupled Desaturation and Epoxidation Catalyzed by Dioxygenase AsqJ Involved in the Biosynthesis of Quinolone Alkaloids

ACS Catalysis

DOI

2017

Tuning the electronic and optical properties of NDT-based conjugated polymers by adopting fused heterocycles as acceptor units: a theoretical study

Journal of Molecular Modeling

DOI

2017

A QM/MM study of the catalytic mechanism of SAM methyltransferase RlmN from Escherichia coli

Proteins Structure Function and Bioinformatics

DOI

2017

Theoretical insights into the protonation states of active site cysteine and citrullination mechanism of Porphyromonas gingivalis peptidylarginine deiminase

Proteins Structure Function and Bioinformatics

DOI

2017

Theoretical study of the catalytic mechanism of glyoxylate carboligase and its mutant V51E

Theoretical Chemistry Accounts

DOI

2017

Comparative studies of the catalytic mechanisms of two chorismatases: CH‐fkbo and CH‐Hyg5

Proteins Structure Function and Bioinformatics

DOI

2017

Insights into the unprecedented epoxidation mechanism of fumitremorgin B endoperoxidase (FtmOx1) from Aspergillus fumigatus by QM/MM calculations

Physical Chemistry Chemical Physics

DOI

2017

Mechanistic insights into the catalytic reaction of ferulic acid decarboxylase from Aspergillus niger: a QM/MM study

Physical Chemistry Chemical Physics

DOI

2017

Tryptophan lyase (NosL): mechanistic insights into amine dehydrogenation and carboxyl fragment migration by QM/MM calculations

Catalysis Science & Technology

DOI

2017

Cleavage mechanism of the aliphatic C–C bond catalyzed by 2,4′-dihydroxyacetophenone dioxygenase from Alcaligenes sp. 4HAP: a QM/MM study

Catalysis Science & Technology

DOI

2017

QM/MM studies of the type II isopentenyl diphosphate–dimethylallyl diphosphate isomerase demonstrate a novel role for the flavin coenzyme

RSC Advances

DOI

2016

Mechanism of the Glutathione Persulfide Oxidation Process Catalyzed by Ethylmalonic Encephalopathy Protein 1

ACS Catalysis

DOI

2016

QM/MM studies on the calcium‐assisted β‐elimination mechanism of pectate lyase from bacillus subtilis

Proteins Structure Function and Bioinformatics

DOI

2016

Catalytic mechanism of acetolactate decarboxylase from Brevibacillus brevis towards both enantiomers of α-acetolactate

RSC Advances

DOI

2016

Insights into the catalytic mechanism of N-acetylglucosaminidase glycoside hydrolase from Bacillus subtilis: a QM/MM study

Organic & Biomolecular Chemistry

DOI

2016

Exploring the substrate specificity and catalytic mechanism of imidazolonepropionase (HutI) from Bacillus subtilis

Physical Chemistry Chemical Physics

DOI

2016

Quantum mechanics and molecular mechanics study of the reaction mechanism of quorum quenching enzyme: N-acyl homoserine lactonase with C6-HSL

RSC Advances

DOI

2016

Theoretical study of the hydrolysis mechanism of dihydrocoumarin catalyzed by serum paraoxonase 1 (PON1): different roles of Glu53 and His115 for catalysis

RSC Advances

DOI

2015

铜催化CO2和1-苯基丙炔的氢羧基化反应机理及区域选择性

《物理化学学报》

2015

Theoretical studies of traditional and halogen-shared halogen bonds: the doped all-metal aromatic clusters MAl3 − (M = Si, Ge, Sn, Pb) as halogen bond acceptors

Theoretical Chemistry Accounts

DOI

2015

Uncoupled Epimerization and Desaturation by Carbapenem Synthase: Mechanistic Insights from QM/MM Studies

ACS Catalysis

DOI

2015

Catalytic mechanisms of Au11 and Au11-nPtn (n=1–2) clusters: a DFT investigation on the oxidation of CO by O2

Journal of Molecular Modeling

DOI

2015

Quantum Mechanics and Molecular Mechanics Study of the Catalytic Mechanism of Human AMSH-LP Domain Deubiquitinating Enzymes

Biochemistry

DOI

2015

Theoretical study of the hydrolysis mechanism of 2-pyrone-4,6-dicarboxylate (PDC) catalyzed by LigI

Journal of Molecular Graphics and Modelling

DOI

2015

Ring Contraction Catalyzed by the Metal-Dependent Radical SAM Enzyme: 7-Carboxy-7-deazaguanine Synthase from B. multivorans. Theoretical Insights into the Reaction Mechanism and the Influence of Metal Ions

ACS Catalysis

DOI

2015

A QM/MM study of the catalytic mechanism of succinic semialdehyde dehydrogenase from Synechococcus sp. PCC 7002 and Salmonella typhimurium

RSC Advances

DOI

2015

Theoretical identification on the role of Lys15 for Sulfolobus tokodaii hexokinase

RSC Advances

DOI

2015

Correction: A QM/MM study of the catalytic mechanism of α-1,4-glucan lyase from the red seaweed Gracilariopsis lemaneiformis

RSC Advances

DOI

2014

A QM/MM study of the reaction mechanism of (R)‐hydroxynitrile lyases from Arabidopsis thaliana (AtHNL)

Proteins Structure Function and Bioinformatics

DOI

2014

Insights into the catalytic mechanism of dTDP-glucose 4,6-dehydratase from quantum mechanics/molecular mechanics simulations

RSC Advances

DOI

2014

Exploring the substrate-assisted acetylation mechanism by UDP-linked sugar N-acetyltransferase from QM/MM calculations: the role of residue Asn84 and the effects of starting geometries

RSC Advances

DOI

2014

Deep-blue electroluminescence from nondoped and doped organic light-emitting diodes (OLEDs) based on a new monoaza[6]helicene

RSC Advances

DOI

2014

Investigation of the rescue mechanism catalyzed by a nucleophile mutant of rice BGlu1

Journal of Molecular Graphics and Modelling

DOI

2014

A theoretical study of the catalytic mechanism of oxalyl-CoA decarboxylase, an enzyme for treating urolithiasis

RSC Advances

DOI

2014

Comparative Studies on the Discrepant Fragmentation Mechanisms of the Gly-Asp-Gly-Arg and Arg-Gly-Asp-Gly: Evidence for the Mobile Proton Model

European Journal of Mass Spectrometry

DOI

2014

Insight into the Predictive Binding Modes of the Influenza a Neuraminidase in Complexes with Avian and Human Receptor Analogues

Avian Biology Research

DOI

2014

The reaction mechanism of UDP-GlcNAc 5,6-dehydratase: a quantum mechanical/molecular mechanical (QM/MM) study

Theoretical Chemistry Accounts

DOI

2014

QM/MM Study of the Reaction Mechanism of the Carboxyl Transferase Domain of Pyruvate Carboxylase from Staphylococcus aureus

Biochemistry

DOI

2014

A QM/MM study of the catalytic mechanism of aspartate ammonia lyase

Journal of Molecular Graphics and Modelling

DOI

2014

Long time molecular dynamic simulation on the agonist binding and activation of the β2-adrenergic receptor

Molecular Simulation

DOI

2014

Water Promoting Electron Hole Transport between Tyrosine and Cysteine in Proteins via a Special Mechanism: Double Proton Coupled Electron Transfer

Journal of the American Chemical Society

DOI

2014

The structures and properties of halogen bonds involving polyvalent halogen in complexes of FXOn (X = Cl, Br; n = 0–3)–CH3CN

New Journal of Chemistry

DOI

2014

A QM/MM study of the catalytic mechanism of nicotinamidase

Organic & Biomolecular Chemistry

DOI

2014

QM/MM studies of the mechanism of unusual bifunctional fructose-1,6-bisphosphate aldolase/phosphatase

Physical Chemistry Chemical Physics

DOI

2014

A QM/MM study of the catalytic mechanism of α-1,4-glucan lyase from the red seaweed Gracilariopsis lemaneiformis

RSC Advances

DOI

2013

QM/MM study on the catalytic mechanism of cyclohexane-1,2-dione hydrolase (CDH)

Theoretical Chemistry Accounts

DOI

2013

Theoretical investigation on the dissociation of (R)-benzoin catalyzed by benzaldehyde lyase

International Journal of Quantum Chemistry

DOI

2013

Theoretical Study of the Catalytic Mechanism of E1 Subunit of Pyruvate Dehydrogenase Multienzyme Complex fromBacillus stearothermophilus

Biochemistry

DOI

2013

Computational studies on the catalytic mechanism of phosphoketolase

Computational and Theoretical Chemistry

DOI

2013

Insight into the mechanism of aminomutase reaction: A case study of phenylalanine aminomutase by computational approach

Journal of Molecular Graphics and Modelling

DOI

2013

Theoretical investigations on the synthesis mechanism of cyanuric acid from NH3 and CO2

Journal of Molecular Modeling

DOI

2013

A density functional theory study on the catalytic mechanism of hydroxycinnamoyl-CoA hydratase-lyase

International Journal of Quantum Chemistry

DOI

2013

Methanolysis of Si(OCH3)4 and Al(OCH3)3 alkoxides: A comparative study with DFT method

Computational and Theoretical Chemistry

DOI

2013

QM/MM study of the conversion mechanism of lysine to methylornithine catalyzed by methylornithine synthase (PylB)

Theoretical Chemistry Accounts

DOI

2013

Study of the Formation Mechanism of Boehmite with Different Morphology upon Surface Hydroxyls and Adsorption of Chloride Ions

The Journal of Physical Chemistry C

DOI

2013

A theoretical study on the halogen bonding interactions of C6F5I with a series of group 10 metal monohalides

Journal of Molecular Modeling

DOI

2013

Theoretical study on the proton shuttle mechanism of saccharopine dehydrogenase

Journal of Molecular Graphics and Modelling

DOI

2013

Theoretical study on the degradation of ADP-ribose polymer catalyzed by poly(ADP-ribose) glycohydrolase

Journal of Molecular Graphics and Modelling

DOI

2013

Metal vs. chalcogen competition in the catalytic mechanism of cysteine dioxygenase

Journal of Inorganic Biochemistry

DOI

2013

Role of F− in the hydrolysis–condensation mechanisms of silicon alkoxide Si(OCH3)4: a DFT investigation

New Journal of Chemistry

DOI

2012

羰基化合物在Si(100)表面[2+2]环加成和α-H裂解反应的选择性(英文)

《物理化学学报》

2012

Mechanistic investigations of Al(OH)3 oligomerization mechanisms

Journal of Molecular Modeling

DOI

2012

X-ray crystallography and QM/MM investigation on the oligosaccharide synthesis mechanism of rice BGlu1 glycosynthases

Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics

DOI

2012

Theoretical studies on the common catalytic mechanism of transketolase by using simplified models

Journal of Molecular Graphics and Modelling

DOI

2012

A QM/MM study on the catalytic mechanism of pyruvate decarboxylase

Theoretical Chemistry Accounts

DOI

2012

Water-Dependent Reaction Pathways: An Essential Factor for the Catalysis in HEPD Enzyme

The Journal of Physical Chemistry B

DOI

2012

Molecular dynamics simulation of the interaction between protein tyrosine phosphatase 1B and aryl diketoacid derivatives

Journal of Molecular Graphics and Modelling

DOI

2012

THEORETICAL STUDIES ON THE MECHANISM OF CYCLIC NUCLEOTIDE MONOPHOSPHATE HYDROLYSIS WITHIN PHOSPHODIESTERASES

Journal of Theoretical and Computational Chemistry

DOI

2012

Mechanisms of Silicon Alkoxide Hydrolysis–Oligomerization Reactions: A DFT Investigation

ChemPhysChem

DOI

2012

Theoretical study on the deglycosylation mechanism of rice BGlu1 β‐glucosidase

International Journal of Quantum Chemistry

DOI

2012

QM/MM investigation on the catalytic mechanism of Bacteroides thetaiotaomicron α-glucosidase BtGH97a

Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics

DOI

2012

Molecular dynamics simulations of the coenzyme induced conformational changes of Mycobacterium tuberculosis l-alanine dehydrogenase

Journal of Molecular Graphics and Modelling

DOI

2012

Pb(ii) metal–organic nanotubes based on cyclodextrins: biphasic synthesis, structures and properties

Chemical Science

DOI

2011

Computational predictions on the stereoselectivity of N-heterocyclic carbene catalyzed β-lactam synthesis

Tetrahedron Asymmetry

DOI

2011

Mechanisms of Hydrolysis–Oligomerization of Aluminum Alkoxide Al(OC3H7)3

The Journal of Physical Chemistry A

DOI

2011

The reaction mechanism of hydroxyethylphosphonate dioxygenase: a QM/MM study

Organic & Biomolecular Chemistry

DOI

2011

QM/MM studies on the glycosylation mechanism of rice BGlu1 β-glucosidase

Journal of Molecular Graphics and Modelling

DOI

2010

羟基加成反应对A-T碱基对结构和质子转移过程的影响

《物理化学学报》

2010

Theoretical studies on the glucosidation mechanism of 6-(4-halophenyl)-3(2H)-pyridazinone

Computational and Theoretical Chemistry

DOI

2010

Theoretical studies on the conformational change of adenosine kinase induced by inhibitors

International Journal of Quantum Chemistry

DOI

2010

QM/MM Study on the Reaction Mechanism of O6-Alkylguanine−DNA Alkyltransferase

The Journal of Physical Chemistry B

DOI

2010

Validating a new proton shuttle reaction pathway for formation of the peptide bond in ribosomes: A theoretical investigation

Chemical Physics Letters

DOI

2010

Theoretical studies on the structural rearrangement of ligand binding pocket in human vitamin D receptor

International Journal of Quantum Chemistry

DOI

2010

Experimental and theoretical evaluation on the microenvironmental effect of dimethyl sulfoxide on adrenaline in acid aqueous solution

Journal of Molecular Structure

DOI

2010

Theoretical studies on the interactions of XIAP-BIR3 domain with bicyclic and tricyclic core monovalent Smac mimetics

Journal of Molecular Graphics and Modelling

DOI

2010

Theoretical studies on the interaction of guanine riboswitch with guanine and its closest analogues

Molecular Simulation

DOI

2010

Theoretical Investigations towards the Staudinger Reaction Catalyzed by N‐Heterocyclic Carbene: Mechanism and Stereoselectivity

European Journal of Organic Chemistry

DOI

2010

3D‐QSAR Studies on C24‐Monoalkylated Vitamin D3 26,23‐Lactones and their C2α‐Modified Derivatives with Inhibitory Activity to Vitamin D Receptor

Molecular Informatics

DOI

2010

STUDY ON THE INTERACTIONS OF Smac MIMETICS WITH XIAP-BIR3 DOMAIN BY DOCKING AND MOLECULAR DYNAMICS SIMULATIONS

Journal of Theoretical and Computational Chemistry

DOI

2010

Decarboxylation of pyrrole-2-carboxylic acid: A DFT investigation

Chemical Physics Letters

DOI

2010

Theoretical investigation on the reaction mechanism of N2O + CO catalyzed by Ir+ and Co+

Journal of Molecular Structure THEOCHEM

DOI

2009

精密从头算与ABEEM/MM模型对水团簇（H2O）119种低能结构的计算

《物理化学学报》

2009

咪唑啉类药物与钾离子通道Kir6.2相互作用的分子对接研究

《高等学校化学学报》

2009

A theoretical study of silicon-doped boron nitride nanotubes serving as a potential chemical sensor for hydrogen cyanide

Nanotechnology

DOI

2009

Docking and molecular dynamics studies on the interaction of four imidazoline derivatives with potassium ion channel (Kir6.2)

Molecular Simulation

DOI

2009

Docking and molecular dynamics studies toward the binding of new natural phenolic marine inhibitors and aldose reductase

Journal of Molecular Graphics and Modelling

DOI

2009

Theoretical studies on the interaction of modified pyrimidines and purines with purine riboswitch

Journal of Molecular Graphics and Modelling

DOI

2008

Docking and Molecular Dynamics Study on the Inhibitory Activity of Coumarins on Aldose Reductase

The Journal of Physical Chemistry B

DOI

2007

Addition reactions of nitrones on the reconstructed C(1 0 0)-2 × 1 surfaces

Journal of Molecular Structure THEOCHEM

DOI

2007

Addition Reaction of Nitrones on the Reconstructed Si(100)-2 × 1 Surface

The Journal of Physical Chemistry C

DOI

2007

Theoretical Study on Adsorption of Na+ and Na+(H2O)n (n = 1−6) on a Clean Si(111) Surface

The Journal of Physical Chemistry C

DOI

2007

Theoretical study on adsorption of Au+ and hydrated Au+ cations on clean Si(1 1 1) surface

Surface Science

DOI

2006

Theoretical study of interaction between atoms of Au, Ag, Cu and clean Si(111) surface

Surface Science

DOI

2006

Theoretical Study on the Mechanism for the Addition Reaction of SiH3 with Propylene and Acetic Acid

The Journal of Physical Chemistry A

DOI

2001

新型双重电荷转移分子的二阶非线性光学性质的理论研究

《化学学报》

2001

Inner‐sphere reorganization for redox pairs M(NH3)62+/3+ (M=Mn, Fe, and Co): Models and calculations

International Journal of Quantum Chemistry

DOI

2001

Effect of structural and chemical parameters on magnetic coupling in hydroxo-bridged Cu(II) dimer

Journal of Molecular Structure THEOCHEM

DOI

2001

Theoretical studies on the electronic spectra and second-order nonlinear optical properties of N-methyl-2-(2′-thiophene)-pyrrolo[3,4]C60

Journal of Molecular Structure THEOCHEM

DOI

2001

Magnetic coupling mechanism in singly bridged binuclear systems

Chemical Physics Letters

DOI

2001

The electron-transfer reaction for Co(H2O)62+/3+

Journal of Molecular Structure THEOCHEM

DOI

2001

Theoretical investigation on second-order nonlinear optical properties of (dicyanomethylene)-pyran derivatives

Journal of Molecular Structure

DOI

2001

Theoretical investigation on two-photon absorption properties of (dicyanomethylene)-pyran derivatives

Journal of Molecular Structure THEOCHEM

DOI

2000

Co（H2O）62+/3+体系电子转移反应动力学的理论研究

《物理化学学报》

2000

Theoretical Investigation of Second-Order Nonlinear Optical Properties of Substituted Benzothiazole Derivatives

Theoretical and Experimental Chemistry

DOI

2017

Mechanism of Ergothioneine Synthase(EgtB) from Mycobacterium thermoresistibile: A QM/MM Study

《第十三届全国量子化学会议》

2017

Studies of the Oxidative Rearrangement Mechanism of pentalenolactone F by Cytochrome P450 PntM

《第十三届全国量子化学会议》

2017

Insight into the oxygen activation and reaction mechanism of Ni-dependent quercetinase

《第十三届全国量子化学会议》

2017

Theoretical study of the γ-elimination mechanism of L-methionine catalyzed by Methionine γ-lyase(MGL)

《第十三届全国量子化学会议》

2017

Theoretical study of the catalytic mechanism of 4-Amino-4-deoxychorismate Lyase

《第十三届全国量子化学会议》

2017

Mechanistic Studies on the Decoupled Desaturation and Epoxidation Catalyzed by AsqJ Enzyme

《第十三届全国量子化学会议》

2017

Theoretical studies on Mechanism and Selectivity of Olefin Cyclopropanation Catalyzed by Engineered P450 Enzymes

《第十三届全国量子化学会议》

2014

A QM/MM Study of the Catalytic Mechanism of Imidazolonepropionase from Bacillus subtilis

《中国化学会第十二届全国量子化学会议》

2014

Exploring the Substrate-Assisted Acetylation Mechanism by Amino Sugar N-Acetyltransferase: the Effect of Starting Geometries and the Role of Residue Asn84

《中国化学会第十二届全国量子化学会议论文摘要集》

2014

A QM/MM study of the catalytic mechanism of α-1,4-Glucan Lyase

《中国化学会第十二届全国量子化学会议论文摘要集》

2014

Insight into the Regioselectivity on Cu-Catalyzed Silacarboxylation of Internal Alkynes: a DFT Study

《中国化学会第十二届全国量子化学会议》