(Q37230909)

English

Quantifying the mechanism of phosphate monoester hydrolysis in aqueous solution by evaluating the relevant ab initio QM/MM free-energy surfaces

scientific article published on 30 May 2013

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scholarly article

1 reference

Europe PubMed Central

PMC publication ID

19 August 2017

Quantifying the mechanism of phosphate monoester hydrolysis in aqueous solution by evaluating the relevant ab initio QM/MM free-energy surfaces (English)

1 reference

Europe PubMed Central

PMC publication ID

19 August 2017

Suman Chakrabarty

object named as

Suman Chakrabarty

3

0 references

5

object named as

Arieh Warshel

1 reference

Europe PubMed Central

PMC publication ID

19 August 2017

author name string

Nikolay V Plotnikov

1

1 reference

Europe PubMed Central

PMC publication ID

19 August 2017

B Ram Prasad

2

1 reference

Europe PubMed Central

PMC publication ID

19 August 2017

Zhen T Chu

4

1 reference

Europe PubMed Central

PMC publication ID

19 August 2017

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0 references

publication date

30 May 2013

1 reference

Europe PubMed Central

PMC publication ID

19 August 2017

number of pages

13

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Journal of Physical Chemistry B

1 reference

Europe PubMed Central

PMC publication ID

19 August 2017

117

1 reference

Europe PubMed Central

PMC publication ID

19 August 2017

42

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Europe PubMed Central

PMC publication ID

19 August 2017

12807-12819

1 reference

Europe PubMed Central

PMC publication ID

19 August 2017

Why nature really chose phosphate

1 reference

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Ring-polymer molecular dynamics: quantum effects in chemical dynamics from classical trajectories in an extended phase space

1 reference

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Connecting protein conformational dynamics with catalytic function as illustrated in dihydrofolate reductase.

1 reference

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Exploring, refining, and validating the paradynamics QM/MM sampling

1 reference

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1 reference

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Enhancement of the rate of pyrophosphate hydrolysis by nonenzymatic catalysts and by inorganic pyrophosphatase.

1 reference

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Coarse-grained (multiscale) simulations in studies of biophysical and chemical systems

1 reference

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QM/MM methods for biomolecular systems

1 reference

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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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QM/MM metadynamics study of the direct decarboxylation mechanism for orotidine-5'-monophosphate decarboxylase using two different QM regions: acceleration too small to explain rate of enzyme catalysis

1 reference

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Advances in methods and algorithms in a modern quantum chemistry program package.

1 reference

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Enzymatic mechanisms of phosphate and sulfate transfer.

1 reference

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1 reference

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1 reference

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

1 reference

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6 September 2017

Calculations of electrostatic interactions in biological systems and in solutions

1 reference

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Bicycle-pedal model for the first step in the vision process

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The Role of Metals in Enzyme-Catalyzed Substitutions at each of the Phosphorus Atoms of ATP

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1 reference

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14 September 2017

Paradynamics: an effective and reliable model for ab initio QM/MM free-energy calculations and related tasks

1 reference

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26 June 2018

Addressing open questions about phosphate hydrolysis pathways by careful free energy mapping

1 reference

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3 September 2018

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

1 reference

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3 September 2018

Origin of the temperature dependence of isotope effects in enzymatic reactions: the case of dihydrofolate reductase

1 reference

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

1 reference

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Hybrid quantum/classical path integral approach for simulation of hydrogen transfer reactions in enzymes.

1 reference

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Mechanism of triphosphate hydrolysis in aqueous solution: QM/MM simulations in water clusters

1 reference

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Mechanisms of guanosine triphosphate hydrolysis by Ras and Ras-GAP proteins as rationalized by ab initio QM/MM simulations

1 reference

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Multiply charged anions in the gas phase

1 reference

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Mechanistic insights into the hydrolysis of a nucleoside triphosphate model in neutral and acidic solution

1 reference

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Staging: A sampling technique for the Monte Carlo evaluation of path integrals

1 reference

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Optimization of parameters for semiempirical methods I. Method

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Through the channel and around the channel: Validating and comparing microscopic approaches for the evaluation of free energy profiles for ion penetration through ion channels

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THE weighted histogram analysis method for free-energy calculations on biomolecules. I. The method

1 reference

11 October 2022

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Identifiers

10.1021/JP4020146

1 reference

Europe PubMed Central

PMC publication ID

19 August 2017

PMC publication ID

1 reference

Europe PubMed Central

PMC publication ID

19 August 2017

PubMed publication ID

1 reference

Europe PubMed Central

PMC publication ID

19 August 2017

ResearchGate publication ID

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