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pKa calculations

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3 results in Keywords: pKa calculations

Theoretical and Computational Chemistry

Improving pKa prediction accuracy with reparametrized force fields and free energy calculations

Carter J. Wilson, Vytautas Gapsys, Bert L. de Groot

Version 2 posted 09 January 2025

432

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Theoretical and Computational Chemistry

The Molecular Environment Modulates CO2 Liberation from Carboxy-Biotin

Juliana A. Murillo-Lopez, Nery Villegas-Escobar, Stefan Vogt-Geisse, Esteban Vöhringer-Martinez

Version 1 posted 02 May 2024

147

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Theoretical and Computational Chemistry

Resolving coupled pH titrations using alchemical free energy calculations

Carter J. Wilson, Bert L. de Groot, Vytautas Gapsys

Version 3 posted 07 November 2023

664

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