(Q46894344)

26 December 2017

title

Associative versus dissociative mechanisms of phosphate monoester hydrolysis: on the interpretation of activation entropies (English)

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26 December 2017

Shina Caroline Lynn Kamerlin

author

series ordinal

1

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26 December 2017

Arieh Warshel

series ordinal

3

object named as

Arieh Warshel

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26 December 2017

Jan Florián

2

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26 December 2017

publication date

1 August 2008

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26 December 2017

published in

ChemPhysChem

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26 December 2017

volume

9

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26 December 2017

issue

12

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26 December 2017

page(s)

1767-1773

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26 December 2017

Modeling electrostatic effects in proteins

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Nucleoside triphosphate-binding proteins: different scaffolds to achieve phosphoryl transfer

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The quest for free metaphosphate in solution. Racemization at phosphorus in the transfer of the phospho group from aryl phosphate monoesters to tert-butyl alcohol in acetonitrile or in tert-butyl alcohol

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7 January 2021

Mechanistic alternatives in phosphate monoester hydrolysis: what conclusions can be drawn from available experimental data?

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Transesterification thio effects of phosphate diesters: free energy barriers and kinetic and equilibrium isotope effects from density-functional theory

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Nucleophilic attack on phosphate diesters: a density functional study of in-line reactivity in dianionic, monoanionic, and neutral systems

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7 January 2021

Density functional study of the in-line mechanism of methanolysis of cyclic phosphate and thiophosphate esters in solution: insight into thio effects in RNA transesterification

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7 January 2021

Mapping the transition state for ATP hydrolysis: implications for enzymatic catalysis

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Thiolysis and alcoholysis of phosphate tri- and monoesters with alkyl and aryl leaving groups. An ab initio study in the gas phase.

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

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7 January 2021

The role of metal ions in phosphate ester hydrolysis.

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The Hydrolysis of RNA: From Theoretical Calculations to the Hammerhead Ribozyme-Mediated Cleavage of RNA

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7 January 2021

Reactivity of phosphate monoester monoanions in aqueous solution. 1. Quantum mechanical calculations support the existence of "anionic zwitterion" MeO(+)(H)PO(3)(2-) as a key intermediate in the dissociative hydrolysis of the methyl phosphate anion

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Nucleophilic Substitution at Phosphorus (SN2@P): Disappearance and Reappearance of Reaction Barriers

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7 January 2021

Nucleophilic Substitution at Phosphorus Centers (SN2@P)

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7 January 2021

Nucleophilic Substitution at C, Si and P: How Solvation Affects the Shape of Reaction Profiles

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7 January 2021

Inductive and External Electric Field Effects in Pentacoordinated Phosphorus Compounds

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7 January 2021

The rate of hydrolysis of phosphomonoester dianions and the exceptional catalytic proficiencies of protein and inositol phosphatases

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7 January 2021

Theoretical Studies on the Hydrolysis of Mono-Phosphate and Tri-Phosphate in Gas Phase and Aqueous Solution

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7 January 2021

Degrees of difficulty of water-consuming reactions in the absence of enzymes

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7 January 2021

Evaluating the Accuracy of the Quasiharmonic Approximation

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7 January 2021

What are the roles of substrate-assisted catalysis and proximity effects in peptide bond formation by the ribosome?

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7 January 2021

A primer for the Bema Hapothle. An empirical approach to the characterization of changing transition-state structures

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7 January 2021

Density-functional thermochemistry. III. The role of exact exchange

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7 January 2021

Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model

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7 January 2021

COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

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7 January 2021

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations

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7 January 2021

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

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7 January 2021

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

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7 January 2021

Accelerating QM/MM free energy calculations: representing the surroundings by an updated mean charge distribution

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7 January 2021

Identifiers

DOI

10.1002/CPHC.200800356

1 reference

26 December 2017

1 reference

26 December 2017