Computing pKa shifts using traditional molecular dynamics:...

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Journal of Chemical Theory and Computation 2020 / 07

Computing pKa shifts using traditional molecular dynamics: Example of acid-base indicator dyes in organized solutions

Farafonov, Vladimir S., Lebed, Alexander V., Mchedlov-Petrossyan, Nikolay O.
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Journal:
Journal of Chemical Theory and Computation
DOI:
10.1021/acs.jctc.0c00231
Date:
July, 2020
File:
PDF, 834 KB
2020
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