[ACS] Toward Accurate pH-Dependent Binding Constant Predictions Using Molecular Docking and Constant-pH MD Calculations

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journalㄩJournal of Chemical Theory and Computation

AuthorsㄩMohannad J. Yousef; Nuno F. B. Oliveira; Joo N. M. Vitorino; Pedro B. P. S. Reis; Piotr Draczkowski; Maciej Maj; Krzysztof Jozwiak; Miguel Machuqueiro

Published dateㄩ2025-3-11

DOIㄩ10.1021/acs.jctc.4c01291

PDF linkㄩhttps://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c01291

Article linkㄩhttps://doi.org/10.1021/acs.jctc.4c01291

Article SourceㄩAmerican Chemical Society (ACS)


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