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Resolving coupled pH titrations using alchemical free energy calculations

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Wilson,  Carter J.
Research Group of Computational Biomolecular Dynamics, Max Planck Institute for Multidisciplinary Sciences, Max Planck Society;
Department of Theoretical and Computational Biophysics, Max Planck Institute for Multidisciplinary Sciences, Max Planck Society;

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de Groot,  Bert L.
Research Group of Computational Biomolecular Dynamics, Max Planck Institute for Multidisciplinary Sciences, Max Planck Society;
Department of Theoretical and Computational Biophysics, Max Planck Institute for Multidisciplinary Sciences, Max Planck Society;

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Gapsys,  Vytautas
Research Group of Computational Biomolecular Dynamics, Max Planck Institute for Multidisciplinary Sciences, Max Planck Society;
Department of Theoretical and Computational Biophysics, Max Planck Institute for Multidisciplinary Sciences, Max Planck Society;

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J Comput Chem - 2024 - Wilson
(Publisher version), 3MB

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Citation

Wilson, C. J., de Groot, B. L., & Gapsys, V. (2024). Resolving coupled pH titrations using alchemical free energy calculations. Journal of Computational Chemistry, 45(17), 1444-1455. doi:10.1002/jcc.27318.


Cite as: https://hdl.handle.net/21.11116/0000-000F-21F9-3
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