(Q37411712)

English

Active site cysteine is protonated in the PAD4 Michaelis complex: evidence from Born-Oppenheimer ab initio QM/MM molecular dynamics simulations

scientific article published on September 2009

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scholarly article

1 reference

Europe PubMed Central

PMC publication ID

20 August 2017

Active site cysteine is protonated in the PAD4 Michaelis complex: evidence from Born-Oppenheimer ab initio QM/MM molecular dynamics simulations (English)

1 reference

Europe PubMed Central

PMC publication ID

20 August 2017

author name string

Zhihong Ke

1

1 reference

Europe PubMed Central

PMC publication ID

20 August 2017

Yanzi Zhou

2

1 reference

Europe PubMed Central

PMC publication ID

20 August 2017

Po Hu

3

1 reference

Europe PubMed Central

PMC publication ID

20 August 2017

Shenglong Wang

4

1 reference

Europe PubMed Central

PMC publication ID

20 August 2017

Daiqian Xie

5

1 reference

Europe PubMed Central

PMC publication ID

20 August 2017

Yingkai Zhang

6

1 reference

Europe PubMed Central

PMC publication ID

20 August 2017

language of work or name

0 references

publication date

1 September 2009

1 reference

Europe PubMed Central

PMC publication ID

20 August 2017

number of pages

9

1 reference

based on heuristic

inferred from page(s)

Journal of Physical Chemistry B

1 reference

Europe PubMed Central

PMC publication ID

20 August 2017

113

1 reference

Europe PubMed Central

PMC publication ID

20 August 2017

38

1 reference

Europe PubMed Central

PMC publication ID

20 August 2017

12750-12758

1 reference

Europe PubMed Central

PMC publication ID

20 August 2017

QM/MM methods for biomolecular systems

1 reference

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Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods

1 reference

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How do SET-domain protein lysine methyltransferases achieve the methylation state specificity? Revisited by Ab initio QM/MM molecular dynamics simulations

1 reference

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Molecular dynamics simulations of the catalytic pathway of a cysteine protease: a combined QM/MM study of human cathepsin K.

1 reference

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Protein arginine deiminase 4: evidence for a reverse protonation mechanism

1 reference

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6 September 2017

Ab initio quantum mechanical/molecular mechanical molecular dynamics simulation of enzyme catalysis: the case of histone lysine methyltransferase SET7/9.

1 reference

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Inhibitors and inactivators of protein arginine deiminase 4: functional and structural characterization.

1 reference

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1 reference

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Structural basis for histone N-terminal recognition by human peptidylarginine deiminase 4

1 reference

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Modelling enzyme reaction mechanisms, specificity and catalysis.

1 reference

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Inactivation of two diverse enzymes in the amidinotransferase superfamily by 2-chloroacetamidine: dimethylargininase and peptidylarginine deiminase

1 reference

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Kinetic characterization of protein arginine deiminase 4: a transcriptional corepressor implicated in the onset and progression of rheumatoid arthritis

1 reference

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1 reference

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Deimination of histone H2A and H4 at arginine 3 in HL-60 granulocytes

1 reference

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Ab initio quantum chemical and mixed quantum mechanics/molecular mechanics (QM/MM) methods for studying enzymatic catalysis

1 reference

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Human PAD4 regulates histone arginine methylation levels via demethylimination

1 reference

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Histone deimination antagonizes arginine methylation

1 reference

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Structural basis for Ca(2+)-induced activation of human PAD4

1 reference

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Citrullinated proteins: sparks that may ignite the fire in rheumatoid arthritis

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Rheumatoid arthritis specific anti-Sa antibodies target citrullinated vimentin

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Structural insight into arginine degradation by arginine deiminase, an antibacterial and parasite drug target

1 reference

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Structure/function correlations of proteins using MM, QM/MM, and related approaches: methods, concepts, pitfalls, and current progress

1 reference

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PAD, a growing family of citrullinating enzymes: genes, features and involvement in disease

1 reference

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Functional haplotypes of PADI4, encoding citrullinating enzyme peptidylarginine deiminase 4, are associated with rheumatoid arthritis

1 reference

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Nuclear localization of peptidylarginine deiminase V and histone deimination in granulocytes

1 reference

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Quantum mechanical methods for enzyme kinetics

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L-canavanine is a time-controlled mechanism-based inhibitor of Pseudomonas aeruginosa arginine deiminase

1 reference

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A novel superfamily of enzymes that catalyze the modification of guanidino groups.

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Highly dissociative and concerted mechanism for the nicotinamide cleavage reaction in Sir2Tm enzyme suggested by ab initio QM/MM molecular dynamics simulations

1 reference

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The electrostatic driving force for nucleophilic catalysis in L-arginine deiminase: a combined experimental and theoretical study

1 reference

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1 reference

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1 reference

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1 reference

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1 reference

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1 reference

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Statistical errors in histogram reweighting

1 reference

https://pubmed.ncbi.nlm.nih.gov/19507815

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Molecular dynamics and density functional studies of substrate binding and catalysis of arginine deiminase

1 reference

https://pubmed.ncbi.nlm.nih.gov/19507815

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Substrate-assisted cysteine deprotonation in the mechanism of dimethylargininase (DDAH) from Pseudomonas aeruginosa

1 reference

https://pubmed.ncbi.nlm.nih.gov/19507815

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based on heuristic

inferred from PubMed ID database lookup

Improved pseudobonds for combined ab initio quantum mechanical/molecular mechanical methods

1 reference

https://pubmed.ncbi.nlm.nih.gov/19507815

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Identifiers

10.1021/JP903173C

1 reference

Europe PubMed Central

PMC publication ID

20 August 2017

PMC publication ID

1 reference

Europe PubMed Central

PMC publication ID

20 August 2017

PubMed publication ID

1 reference

Europe PubMed Central

PMC publication ID

20 August 2017

ResearchGate publication ID

0 references

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