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  Resolving coupled pH titrations using alchemical free energy calculations

Wilson, C. J., de Groot, B. L., & Gapsys, V. (2024). Resolving coupled pH titrations using alchemical free energy calculations. Journal of Computational Chemistry. doi:10.1002/jcc.27318.

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Item Permalink: https://hdl.handle.net/21.11116/0000-000F-21F9-3 Version Permalink: https://hdl.handle.net/21.11116/0000-000F-21FA-2
Genre: Journal Article

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J Comput Chem - 2024 - Wilson - Resolving coupled pH titrations using alchemical free energy calculations.pdf (Publisher version), 3MB
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J Comput Chem - 2024 - Wilson
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 Creators:
Wilson, Carter J.1, 2, Author           
de Groot, Bert L.1, 2, Author           
Gapsys, Vytautas1, 2, Author           
Affiliations:
1Research Group of Computational Biomolecular Dynamics, Max Planck Institute for Multidisciplinary Sciences, Max Planck Society, ou_3350134              
2Department of Theoretical and Computational Biophysics, Max Planck Institute for Multidisciplinary Sciences, Max Planck Society, ou_3350132              

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Language(s): eng - English
 Dates: 2024-03-12
 Publication Status: Published online
 Pages: -
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1002/jcc.27318
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Title: Journal of Computational Chemistry
  Abbreviation : J. Comput. Chem.
Source Genre: Journal
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Publ. Info: New York : Wiley
Pages: - Volume / Issue: - Sequence Number: - Start / End Page: - Identifier: ISSN: 0192-8651
CoNE: https://pure.mpg.de/cone/journals/resource/954925489848