Guangju Chen

发表

A comparison between artificial and natural water oxidation.

P. Siegbahn, Xichen Li, Guangju Chen, 2011, Dalton transactions.

Structural analysis of zinc‐finger (TTK) + [Cu(BPA)]2+/[Cu(IDB)]2+ + DNA complexes: an investigation by molecular dynamics simulation

Guangju Chen, Yaru Wang, Yanyan Zhu, 2011, Journal of molecular recognition : JMR.

An integrating strategy of AMBER force field parameters for the photoinduced copper nucleases

Guangju Chen, Yan Wang, Tuo Xue, 2014, Theoretical Chemistry Accounts.

Evaluation of Amber force field parameters for copper(II) with pyridylmethyl-amine and benzimidazolylmethyl-amine ligands: A quantum chemical study

Xichen Li, Guangju Chen, Yanyan Zhu, 2008 .

Molecular dynamics simulations on binding models of Dervan-type polyamide + Cu(II) nuclease ligands to DNA.

Guangju Chen, Yanyan Zhu, Yan Wang, 2009, The journal of physical chemistry. B.

Theoretical studies of the function switch and mechanism of AceK as a highly active ATPase

Z. Jia, H. Tan, Xichen Li, 2016 .

Cooperative Assembly of Co-Smad4 MH1 with R-Smad1/3 MH1 on DNA: A Molecular Dynamics Simulation Study

Guangju Chen, Guihong Wang, Yan Wang, 2013, PloS one.

Molecular Dynamics Simulation on the Conformational Transition of the Mad2 Protein from the Open to the Closed State

Yan Wang, Yanyan Zhu, Guangju Chen, 2014, International journal of molecular sciences.

Study on the Application of the Combination of TMD Simulation and Umbrella Sampling in PMF Calculation for Molecular Conformational Transitions

Guangju Chen, Yan Wang, Tuo Xue, 2016, International journal of molecular sciences.

Structures and energies of the transition between two conformations of the alternate frame folding calbindin-D9k protein: a theoretical study

Guangju Chen, Yan Wang, Qing Wang, 2015 .

Interaction investigations of HipA binding to HipB dimer and HipB dimer + DNA complex: a molecular dynamics simulation study

Guangju Chen, Yaru Wang, Yan Wang, 2013, Journal of molecular recognition : JMR.

Theoretical Study of the Mechanisms of Two Copper Water Oxidation Electrocatalysts with Bipyridine Ligands

Qiuyun Mao, H. Tan, Xichen Li, 2019, ACS Catalysis.

Investigations of the CLOCK and BMAL1 Proteins Binding to DNA: A Molecular Dynamics Simulation Study

Guangju Chen, Yan Wang, Tuo Xue, 2016, PloS one.

Distal Proton Shuttle Mechanism of Ribosome Catalysed Peptide Bond Formation—A Theoretical Study

Z. Jia, Qiuyun Mao, H. Tan, 2017, Molecules.

Dehydrogenation mechanisms of ammonia borane catalyzed by Pd atoms adsorbed on an MgO(100) surface

Guangju Chen, Yan Wang, M. Tong, 2013 .

Investigation of reaction mechanisms of NO with CO on Pd1/MgO and Pd4/MgO catalysts

Guangju Chen, Yan Wang, Yanwei Su, 2012 .

Catalytic activities of dismution reactions of Cu(bpy)Br2 compound and its derivatives as SOD mimics: A theoretical study

Xichen Li, Guangju Chen, Yan Wang, 2009, Journal of molecular modeling.

SLIDE AND ROLLING MECHANISMS OF Pt CLUSTERS OUT OF OXYGEN VACANCY REGION ON MgO(100) SURFACE

T. Truong, Guangju Chen, Yanwei Su, 2009 .

Investigations of the Binding of [Pt2(DTBPA)Cl2](II) and [Pt2(TPXA)Cl2](II) to DNA via Various Cross-Linking Modes

Guangju Chen, Yan Wang, Bo Yang, 2013, International journal of molecular sciences.

Interactive regulation between aliphatic hydroxylation and aromatic hydroxylation of thaxtomin D in TxtC: a theoretical investigation

H. Tan, Xichen Li, Guangju Chen, 2020, bioRxiv.

DNA cross-linking patterns induced by an antitumor-active trinuclear platinum complex and comparison with its dinuclear analogue.

Yi Lu, Yongmei Zhao, Zijian Guo, 2009, Chemistry.

Insights into the aggregation mechanism of RNA recognition motif domains in TDP-43: a theoretical exploration

Wei Liu, Guangju Chen, Yan Wang, 2021, Royal Society Open Science.

Insights into the Aggregation Mechanism of RRM domains in TDP-43: A Molecular Dynamics Study

Wei Liu, Guangju Chen, Yan Wang, 2020 .

Investigation and improvement of DNA cleavage models of polyamide + Cu(II) nuclease + OOH- ligands bound to DNA

Guangju Chen, Yanyan Zhu, Yan Wang, 2010, BMC Structural Biology.

N-Nitrosation Mechanism Catalyzed by Non-heme Iron-Containing Enzyme SznF Involving Intramolecular Oxidative Rearrangement.

H. Tan, Wei Liu, Xichen Li, 2021, Inorganic chemistry.

Unique intramolecular oxidative rearrangement N-nitrosation mechanism of non-heam iron-containing enzyme SznF

H. Tan, Wei Liu, Xichen Li, 2020, bioRxiv.

Unravelling the Co2 Methanation Mechanisms on a Ni-Batio3 Catalyst: A Theoretical Investigation

H. Tan, Guangju Chen, Xiao Su, 2022, SSRN Electronic Journal.

Theoretical study of the mechanism of the manganese catalase KatB

Qiuyun Mao, H. Tan, P. Siegbahn, 2018, JBIC Journal of Biological Inorganic Chemistry.

Theoretical study on stabilities of multiple hydrogen bonded dimers.

H. Tan, Xichen Li, Guangju Chen, 2006, Physical chemistry chemical physics : PCCP.

Nucleation and mobility model of Agn clusters adsorbed on perfect and oxygen vacancy MgO surfaces

Guangju Chen, Yan Wang, Yongfei Liu, 2011, Journal of molecular modeling.

A three-point method for evaluations of AMBER force field parameters: an application to copper-based artificial nucleases

Yan Wang, Guangju Chen, Chang-Guo Zhan, 2009 .

Systematic characterization on electronic structures and spectra for a series of complexes, M(IDB)Cl2 (M = Mn, Fe, Co, Ni, Cu and Zn): a theoretical study

Zijian Guo, Guangju Chen, Yanyan Zhu, 2009, Journal of molecular modeling.

Differences in conformational dynamics of [Pt3(HPTAB)]6+–DNA adducts with various cross-linking modes

Guangju Chen, Yanyan Zhu, Yan Wang, 2009, Nucleic acids research.

Specific recognition of DNA depurination by a luminescent terbium(III) complex

Zijian Guo, Xiaoyong Wang, Guangju Chen, 2013 .

DFT studies of the degradation mechanism of methyl mercury activated by a sulfur-rich ligand.

Xichen Li, Guangju Chen, Wenchang Zhou, 2010, Physical chemistry chemical physics : PCCP.

Analysis of ice-binding sites in fish type II antifreeze protein by quantum mechanics.

Z. Jia, H. Tan, Guangju Chen, 2002, Biophysical journal.

Systematic size study of an insect antifreeze protein and its interaction with ice.

Z. Jia, Guangju Chen, C. Tung, 2005, Biophysical journal.

The role of charge transfer in the hydrogen bond cooperative effect of cis-N-methylformamide oligomers.

H. Tan, Guangju Chen, Wenwen Qu, 2005, The journal of physical chemistry. A.

The self-assembled of cyclic D,L-α-peptide systems: Insights into the structure and energetics

H. Tan, Guangju Chen, Wenwen Qu, 2010 .

Theoretical exploration of the cooperative effect in NMF-NMF-amino acid residue hydrogen bonding system.

H. Tan, Xichen Li, Guangju Chen, 2008, Physical chemistry chemical physics : PCCP.

Ab initio studies on the pyrolysis mechanism of 2-haloacetic acids in the gas phase

Guangju Chen, Xiaoyuan Fu, Li‐Tao Chen, 2010 .

Density Functional Theory Study on the Nitration of Halobenzene by Nitronium Ion

Heming Xiao, Guangju Chen, Li‐Tao Chen, 2006 .

The rotation–vibration coupling equations for polyatomic molecules in internal coordinates

Guangju Chen, Xiaoyuan Fu, A. Tang, 1992 .

Mechanistic insights of adenine promoted activity of low-molecule tyrosine phosphatase: An ONIOM study

H. Tan, Guangju Chen, Meili Liu, 2020 .

Molecular dynamics simulation studies on the positive cooperativity of the Kemptide substrate with protein kinase A induced by the ATP ligand.

Guangju Chen, Yaru Wang, Yan Wang, 2014, The journal of physical chemistry. B.

Interaction identification of Zif268 and TATAZF proteins with GC‐/AT‐rich DNA sequence: A theoretical study

Yan Wang, Bo Yang, Yanyan Zhu, 2011, J. Comput. Chem..

Computational study on the function of water within a beta-helix antifreeze protein dimer and in the process of ice-protein binding.

Z. Jia, Guangju Chen, Zuoyin Yang, 2003, Biophysical journal.

Molecular Dynamics Simulation of the Allosteric Regulation of eIF4A Protein from the Open to Closed State, Induced by ATP and RNA Substrates

Guangju Chen, Yan Wang, Chaoqun Li, 2014, PloS one.

Amino Acid Preference and Stacking Stability of Self-Assembled Cyclic D, L-alpha-Peptide Nanotube

Hongwei Tan, Wenwen Qu, Jinhui Peng, 2009, 2009 2nd International Conference on Biomedical Engineering and Informatics.

Ruffling drives coproheme decarboxylation by facilitating PCET: a theoretical investigation of ChdC.

H. Tan, Wei Liu, Xichen Li, 2020, Physical chemistry chemical physics : PCCP.

Characterization of substrate binding of the WW domains in human WWP2 protein

Z. Jia, H. Tan, Guangju Chen, 2015, FEBS letters.

Computational simulations on the fish-type-II antifreeze protein-ice-solvent system

H. Tan, Guangju Chen, Yan Wang, 2007, Frontiers of Biology in China.

Ligand‐induced dimer formation of calmodulin

Z. Jia, H. Tan, Guangju Chen, 2008, Journal of molecular recognition : JMR.

Ca2+ dissociation from the C‐terminal EF‐hand pair in calmodulin: A steered molecular dynamics study

Z. Jia, H. Tan, Guangju Chen, 2008, FEBS letters.

Allosteric Analysis of Glucocorticoid Receptor-DNA Interface Induced by Cyclic Py-Im Polyamide: A Molecular Dynamics Simulation Study

Guangju Chen, Yaru Wang, Yan Wang, 2012, PloS one.

Structural Studies of the 3′,3′-cGAMP Riboswitch Induced by Cognate and Noncognate Ligands Using Molecular Dynamics Simulation

Guangju Chen, Xiaojia Zhao, Chaoqun Li, 2018, International journal of molecular sciences.

Theoretical study on the mechanism of the DNA repair protein Fpg

H. Tan, Guangju Chen, Junliang Zheng, 2011 .

Structure of cis-[Pt(NH3)(2-picoline)]2+ and DNA adduct and its bonding characteristics

Guangju Chen, Zuoyin Yang, Muxin Jia, 2004 .

THEORETICAL STUDY ON INTERMOLECULAR COUPLING IN A ONE-DIMENSIONAL C60 POLYMER

Guangju Chen, Yuanhe Huang, Ruo-Zhuang Liu, 1998 .

ONIOM investigations of the heme degradation mechanism by MhuD: the critical function of heme ruffling.

Z. Jia, H. Tan, Xichen Li, 2020, Physical chemistry chemical physics : PCCP.

A theoretical study on oxidative cleavage of olefins to carbonyls catalysed by Fe(iii)-PyBisulidine.

Z. Jia, Qiuyun Mao, H. Tan, 2017, Dalton transactions.

DNA Structural Distortions Induced by a Monofunctional Trinuclear Platinum Complex with Various Cross-Links Using Molecular Dynamics Simulation

Chaoqun Li, Xiaojia Zhao, Wei Liu, 2020, J. Chem. Inf. Model..

Disturbance of DNA conformation by the binding of testosterone-based platinum drugs via groove-face and intercalative interactions: a molecular dynamics simulation study

Guangju Chen, Yan Wang, S. Cui, 2013, BMC Structural Biology.

Reorienting Mechanism of Harderoheme in Coproheme Decarboxylase—A Computational Study

H. Tan, Wei Liu, Xichen Li, 2022, International journal of molecular sciences.

Discovery of Novel Biased Opioid Receptor Ligands through Structure‐Based Pharmacophore Virtual Screening and Experiment

Ki Duk Park, W. Goddard, Yong‐Chul Kim, 2019, ChemMedChem.

An optimization method for large van der Waals system

Guangju Chen, Yuhua Cheng, 2001 .

Phosphoryl transfer reaction catalyzed by membrane diacylglycerol kinase: a theoretical mechanism study.

Z. Jia, H. Tan, Xichen Li, 2015, Physical chemistry chemical physics : PCCP.

Predicted Structures for Kappa Opioid G-Protein Coupled Receptor Bound to Selective Agonists

Hongwei Tan, William A. Goddard, Guangju Chen, 2015, J. Chem. Inf. Model..

Theoretical study on the catalytic mechanism of human deoxyhypusine hydroxylase.

H. Tan, Xichen Li, Guangju Chen, 2020, Physical chemistry chemical physics : PCCP.

Interaction of Classical Platinum Agents with the Monomeric and Dimeric Atox1 Proteins: A Molecular Dynamics Simulation Study

Guangju Chen, Xiaole Wang, Yan Wang, 2013, International journal of molecular sciences.

Interactive Regulation between Aliphatic Hydroxylation and Aromatic Hydroxylation of Thaxtomin D in TxtC: A Theoretical Investigation.

H. Tan, Xichen Li, Guangju Chen, 2021, Inorganic chemistry.

Function Coupling Mechanism of PhuS and HemO in Heme Degradation

Z. Jia, H. Tan, Xichen Li, 2017, Scientific Reports.

Theoretical EXAFS studies of a model of the oxygen-evolving complex of photosystem II obtained with the quantum cluster approach

Guangju Chen, Ulf Ryde, Eduardo M. Sproviero, 2013 .

Theoretical Study of the Catalytic Mechanism of the Cu-Only Superoxide Dismutase.

P. Siegbahn, Xichen Li, Guangju Chen, 2023, The journal of physical chemistry. B.

Investigation of the Detailed AMPylated Reaction Mechanism for the Huntingtin Yeast-Interacting Protein E Enzyme HYPE

H. Tan, Guangju Chen, Zheng Huai, 2021, International journal of molecular sciences.

Theoretical Studies on the Binding Mode and Reaction Mechanism of TLP Hydrolase kpHIUH

H. Tan, Wei Liu, Xichen Li, 2021, Molecules.

Theoretical insights into the energetics and electronic properties of MPt12 (M=Fe, Co, Ni, Cu, and Pd) nanoparticles supported by N-doped defective graphene

Jingxiang Zhao, Guangju Chen, Yu Tian, 2017 .

Theoretical investigation on the reaction mechanism of UTP cyclohydrolase.

Xichen Li, Guangju Chen, Yunjie Pang, 2022, Physical chemistry chemical physics : PCCP.

Investigating the disorder–order transition of calmodulin binding domain upon binding calmodulin using molecular dynamics simulation

Z. Jia, H. Tan, Guangju Chen, 2009, Journal of molecular recognition : JMR.

Influence of Secondary-Structure Folding on the Mutually Exclusive Folding Process of GL5/I27 Protein: Evidence from Molecular Dynamics Simulations

Guangju Chen, Yan Wang, Qing Wang, 2016, International journal of molecular sciences.

A new method for the derivation of exact vibration-rotational kinetic energy operator in internal coordinates

Guangju Chen, Ruo-Zhuang Liu, 1997 .

Ab initio studies on the thermolysis of azetidine

Guangju Chen, Xiaoyuan Fu, A. Tang, 2010 .

The phosphatase mechanism of bifunctional kinase/phosphatase AceK.

Z. Jia, H. Tan, Guangju Chen, 2014, Chemical communications.

Computational determination of binding structures and free energies of phosphodiesterase-2 with benzo[1,4]diazepin-2-one derivatives.

Yan Wang, Guangju Chen, Chang-Guo Zhan, 2010, The journal of physical chemistry. B.

Investigating the disorder–order transition of calmodulin binding domain upon binding calmodulin using molecular dynamics simulation

Z. Jia, H. Tan, Guangju Chen, 2009, Journal of molecular recognition : JMR.

Theoretical Study of the Defects and Doping in Tuning the Electrocatalytic Activity of Graphene for CO2 Reduction

F. Meng, H. Tan, Guangju Chen, 2023, Nanomaterials.

Theoretical study of the mechanism of the manganese catalase KatB

Qiuyun Mao, H. Tan, P. Siegbahn, 2018, JBIC Journal of Biological Inorganic Chemistry.

Molecular dynamics simulations on the conformational transitions from the GA98 (GA88) to GB98 (GB88) proteins

Guangju Chen, Yan Wang, Tuo Xue, 2016, Journal of molecular recognition : JMR.

Study on the Application of the Combination of TMD Simulation and Umbrella Sampling in PMF Calculation for Molecular Conformational Transitions

Guangju Chen, Yan Wang, Tuo Xue, 2016, International journal of molecular sciences.

Molecular Dynamics Simulation Studies of dTTP Binding and Catalysis Mediated by YhdE Dimerization

Z. Jia, H. Tan, Xichen Li, 2015, PloS one.

Function Coupling Mechanism of PhuS and HemO in Heme Degradation

Z. Jia, H. Tan, Xichen Li, 2017, Scientific Reports.