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Tautomeric Equilibrium in Condensed Phases

Published:2020-08-28 Issue:10 Volume:16 Page:6027-6031
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Grifoni Emanuele¹²^ORCID,Piccini GiovanniMaria¹²^ORCID,Parrinello Michele¹²³

Affiliation:

1. Department of Chemistry and Applied Biosciences, ETH Zurich, c/o USI Campus, Via Giuseppe Buffi 13, CH-6900 Lugano, Ticino, Switzerland

2. Institute of Computational Science, Università della Svizzera italiana (USI), Via Giuseppe Buffi 13, CH-6900 Lugano, Ticino, Switzerland

3. Italian Institute of Technology, Via Morego 30, 16163 Genova, Italy

Funder

H2020 European Research Council

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00519

Reference36 articles.

1. Ab initio molecular-dynamics simulation of aqueous proton solvation and transport revisited

2. Water at hydrophobic interfaces delays proton surface-to-bulk transfer and provides a pathway for lateral proton diffusion

3. Free Energy Profiles for H+ Conduction along Hydrogen-Bonded Chains of Water Molecules

4. Proton Migration and Tautomerism in Protonated Triglycine

5. Proton transfer through the water gossamer

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4. Exposure to the electric field: A potential way to block the aggregation of histidine tautomeric isomers of β-amyloid;International Journal of Biological Macromolecules;2023-03

5. Assessing entropy for catalytic processes at complex reactive interfaces;Annual Reports in Computational Chemistry;2022

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