(Q30702060)

22 August 2017

The alkaline hydrolysis of sulfonate esters: challenges in interpreting experimental and theoretical data (English)

1 reference

Shina Caroline Lynn Kamerlin

22 August 2017

6

object named as

Shina Caroline Lynn Kamerlin

0 references

Fernanda Duarte

object named as

Fernanda Duarte

1

0 references

Nicholas H Williams

object named as

Nicholas H Williams

5

0 references

author name string

Ting Geng

2

1 reference

22 August 2017

Gaël Marloie

3

1 reference

22 August 2017

Adel O Al Hussain

4

1 reference

22 August 2017

language of work or name

English

0 references

publication date

6 December 2013

1 reference

Journal of Organic Chemistry

22 August 2017

1 reference

22 August 2017

79

1 reference

22 August 2017

7

1 reference

22 August 2017

2816-2828

1 reference

Accurate DFT Descriptions for Weak Interactions of Molecules Containing Sulfur

22 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3982930

Why nature really chose phosphate

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3982930

Efficient, crosswise catalytic promiscuity among enzymes that catalyze phosphoryl transfer

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3982930

Challenges for density functional theory.

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3982930

Enzyme promiscuity: a mechanistic and evolutionary perspective

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3982930

An efficient, multiply promiscuous hydrolase in the alkaline phosphatase superfamily

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3982930

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

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3982930

Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3982930

Mechanistic study of protein phosphatase-1 (PP1), a catalytically promiscuous enzyme

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3982930

Monoalkyl sulfates as alkylating agents in water, alkylsulfatase rate enhancements, and the "energy-rich" nature of sulfate half-esters

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3982930

Enzymatic mechanisms of phosphate and sulfate transfer.

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3982930

Alkaline phosphatase mono- and diesterase reactions: comparative transition state analysis

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3982930

Sulfonate-sulfur metabolism and its regulation in Escherichia coli

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3982930

Riding the sulfur cycle--metabolism of sulfonates and sulfate esters in gram-negative bacteria

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3982930

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3982930

Enzyme recruitment in evolution of new function

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3982930

Benchmarking the Conductor-like Polarizable Continuum Model (CPCM) for Aqueous Solvation Free Energies of Neutral and Ionic Organic Molecules.

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3982930

Using Hessian Updating To Increase the Efficiency of a Hessian Based Predictor-Corrector Reaction Path Following Method.

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3982930

Kinetic and computational evidence for an intermediate in the hydrolysis of sulfonate esters

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3982930

Theoretical comparison of p-nitrophenyl phosphate and sulfate hydrolysis in aqueous solution: implications for enzyme-catalyzed sulfuryl transfer.

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3982930

Comparison of experimental and computationally predicted sulfoxide bond dissociation enthalpies.

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3982930

Computational tests of quantum chemical models for structures, vibrational frequencies, and heats of formation of molecules with phosphorus and sulfur atoms

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3982930

A computational study of the hydrolysis of dGTP analogues with halomethylene-modified leaving groups in solution: implications for the mechanism of DNA polymerases

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3982930

Are mixed explicit/implicit solvation models reliable for studying phosphate hydrolysis? A comparative study of continuum, explicit and mixed solvation models

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3982930

Insights into current limitations of density functional theory.

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3982930

On the interpretation of the observed linear free energy relationship in phosphate hydrolysis: a thorough computational study of phosphate diester hydrolysis in solution

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3982930

Density Functionals with Broad Applicability in Chemistry

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3982930

Supermolecule density functional calculations suggest a key role for solvent in alkaline hydrolysis of p-nitrophenyl phosphate.

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3982930

Energy landscapes of nucleophilic substitution reactions: A comparison of density functional theory and coupled cluster methods

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3982930

On the mechanism of hydrolysis of phosphate monoesters dianions in solutions and proteins

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3982930

A mechanistic study of the alkaline hydrolysis of diaryl sulfate diesters

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3982930

Compelling evidence for a stepwise mechanism of the alkaline cyclisation of uridine 3'-phosphate esters

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3982930

Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model.

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3982930

Benchmarking of DFT Functionals for the Hydrolysis of Phosphodiester Bonds

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3982930

Accurate reaction paths using a Hessian based predictor-corrector integrator

25 November 2018

1 reference

12 December 2020

Catalytic proficiency: the extreme case of S-O cleaving sulfatases

1 reference

12 December 2020

Polarization energy gradients in combined quantum mechanics, effective fragment potential, and polarizable continuum model calculations

1 reference

12 December 2020

A kinetic study on nucleophilic displacement reactions of aryl benzenesulfonates with potassium ethoxide: role of K+ ion and reaction mechanism deduced from analyses of LFERs and activation parameters

1 reference

12 December 2020

Solvent effect on concertedness of the transition state in the hydrolysis of p-nitrophenyl acetate

1 reference

12 December 2020

Comment on "Accurate experimental values for the free energies of hydration of H+, OH-, and H3O+"

1 reference

12 December 2020

Basis Set Requirements for Sulfur Compounds in Density Functional Theory: a Comparison between Correlation-Consistent, Polarized-Consistent, and Pople-Type Basis Sets

1 reference

12 December 2020

Delocalization errors in density functionals and implications for main-group thermochemistry

1 reference

12 December 2020

Mapping catalytic promiscuity in the alkaline phosphatase superfamily

1 reference

20 August 2023

https://opencitations.net/index/coci/api/v1/citations/10.1351/PAC-CON-08-10-20

Identifiers

DOI

10.1021/JO402420T

1 reference

22 August 2017

1 reference

22 August 2017

PubMed publication ID

24279349

1 reference