(Q44148708)

30 November 2017

title

Quantifying free energy profiles of proton transfer reactions in solution and proteins by using a diabatic FDFT mapping (English)

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30 November 2017

2

Arieh Warshel

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30 November 2017

Yun Xiang

1

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30 November 2017

language of work or name

English

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publication date

1 January 2008

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Journal of Physical Chemistry B

30 November 2017

published in

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30 November 2017

volume

112

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30 November 2017

issue

3

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30 November 2017

page(s)

1007-1015

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Multidimensional tunneling, recrossing, and the transmission coefficient for enzymatic reactions

30 November 2017

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Chance and design--proton transfer in water, channels and bioenergetic proteins

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Enzymatic H-transfer requires vibration-driven extreme tunneling

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QM/MM Minimum Free Energy Path: Methodology and Application to Triosephosphate Isomerase

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Structure and mechanism of DNA polymerase Beta.

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Computer simulation of the triosephosphate isomerase catalyzed reaction

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The Grotthuss mechanism

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Role of protein frame and solvent for the redox properties of azurin from Pseudomonas aeruginosa.

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Diabatic free energy curves and coordination fluctuations for the aqueous Ag+Ag2+ redox couple: a biased Born-Oppenheimer molecular dynamics investigation.

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Path Integral Simulations of Proton Transfer Reactions in Aqueous Solution Using Combined QM/MM Potentials.

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Modifying the beta,gamma leaving-group bridging oxygen alters nucleotide incorporation efficiency, fidelity, and the catalytic mechanism of DNA polymerase beta

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Computational modeling of the catalytic reaction in triosephosphate isomerase.

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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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Using the constrained DFT approach in generating diabatic surfaces and off diagonal empirical valence bond terms for modeling reactions in condensed phases

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Computer simulation and analysis of the reaction pathway of triosephosphate isomerase

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Towards accurate ab initio QM/MM calculations of free-energy profiles of enzymatic reactions

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Exploring the role of large conformational changes in the fidelity of DNA polymerase beta

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11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JP076931F

Hydrogen tunneling in enzyme reactions

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11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JP076931F

Identifiers

DOI

10.1021/JP076931F

1 reference

30 November 2017

1 reference