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

Chemical physics letters, 2020-09, Vol.754, p.137719, Article 137719

2020

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

International journal of molecular sciences, 2021-07, Vol.22 (13), p.6999

2021

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Reorienting Mechanism of Harderoheme in Coproheme Decarboxylase-A Computational Study

International journal of molecular sciences, 2022-02, Vol.23 (5), p.2564

2022

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Cooperative assembly of Co-Smad4 MH1 with R-Smad1/3 MH1 on DNA: a molecular dynamics simulation study

PloS one, 2013-01, Vol.8 (1), p.e53841-e53841

2013

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

Inorganic chemistry, 2021-06, Vol.60 (11), p.7719-7731

2021

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

Molecules (Basel, Switzerland), 2021-06, Vol.26 (13), p.3884

2021

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

Royal Society open science, 2021-08, Vol.8 (8), p.210160-210160

2021

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

International journal of molecular sciences, 2018-11, Vol.19 (11), p.3527

2018

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

PloS one, 2016-05, Vol.11 (5), p.e0155105-e0155105

2016

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Molecular dynamics simulation of the allosteric regulation of eIF4A protein from the open to closed state, induced by ATP and RNA substrates

PloS one, 2014-01, Vol.9 (1), p.e86104-e86104

2014

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

Nanomaterials (Basel, Switzerland), 2023-08, Vol.13 (15), p.2273

2023

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

International journal of hydrogen energy, 2013-11, Vol.38 (35), p.15285-15294

2013

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Molecular dynamics simulation on the conformational transition of the mad2 protein from the open to the closed state

International journal of molecular sciences, 2014-03, Vol.15 (4), p.5553-5569

2014

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

PloS one, 2015-08, Vol.10 (8), p.e0134879-e0134879

2015

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Allosteric analysis of glucocorticoid receptor-DNA interface induced by cyclic Py-Im polyamide: a molecular dynamics simulation study

PloS one, 2012-04, Vol.7 (4), p.e35159-e35159

2012

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

International journal of molecular sciences, 2016-05, Vol.17 (5), p.692-692

2016

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The phosphatase mechanism of bifunctional kinase/phosphatase AceK

Chemical communications (Cambridge, England), 2014-01, Vol.50 (91), p.14117-14120

2014

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Interaction of classical platinum agents with the monomeric and dimeric Atox1 proteins: a molecular dynamics simulation study

International journal of molecular sciences, 2013-12, Vol.15 (1), p.75-99

2013

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

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (38), p.25228-25234

2015

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Investigations of the binding of [Pt2(DTBPA)Cl2](II) and [Pt2(TPXA)Cl2](II) to DNA via various cross-linking modes

International journal of molecular sciences, 2013-09, Vol.14 (10), p.19556-19586

2013

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Testing of defects in Si semiconductor apparatus by using single-photon detection

Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms, 2013-07, Vol.307, p.210-213

2013

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Unique kinase catalytic mechanism of AceK with a single magnesium ion

PloS one, 2013-08, Vol.8 (8), p.e72048-e72048

2013

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A comparison between artificial and natural water oxidation

Dalton transactions : an international journal of inorganic chemistry, 2011-01, Vol.40 (42), p.11296-11307

2011

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Molecular Dynamics Simulations on Binding Models of Dervan-Type Polyamide + Cu(II) Nuclease Ligands to DNA

The journal of physical chemistry. B, 2009-01, Vol.113 (3), p.839-848

2009

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

Physical chemistry chemical physics : PCCP, 2010-04, Vol.12 (16), p.3961-3971

2010

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1 – 25 von 308

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

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

Reorienting Mechanism of Harderoheme in Coproheme Decarboxylase-A Computational Study

Cooperative assembly of Co-Smad4 MH1 with R-Smad1/3 MH1 on DNA: a molecular dynamics simulation study

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

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

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

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

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

Molecular dynamics simulation of the allosteric regulation of eIF4A protein from the open to closed state, induced by ATP and RNA substrates

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

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

Molecular dynamics simulation on the conformational transition of the mad2 protein from the open to the closed state

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

Allosteric analysis of glucocorticoid receptor-DNA interface induced by cyclic Py-Im polyamide: a molecular dynamics simulation study

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

The phosphatase mechanism of bifunctional kinase/phosphatase AceK

Interaction of classical platinum agents with the monomeric and dimeric Atox1 proteins: a molecular dynamics simulation study

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

Investigations of the binding of [Pt2(DTBPA)Cl2](II) and [Pt2(TPXA)Cl2](II) to DNA via various cross-linking modes

Testing of defects in Si semiconductor apparatus by using single-photon detection

Unique kinase catalytic mechanism of AceK with a single magnesium ion

A comparison between artificial and natural water oxidation

Molecular Dynamics Simulations on Binding Models of Dervan-Type Polyamide + Cu(II) Nuclease Ligands to DNA

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

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